Descriptor values

## C11H16O3_1595690112148

MDL molfile
Descriptor text file ("|" delimited, data listed in rows)

##
1. Constitutional Descriptors

Parameter | Value | Definition
--- | --- | ---
MW | 196,2700 | Molecular weight
AMW | 6,5423 | Average molecular weight
Sv | 17,3176 | Sum of atomic van der Waals volumes (scaled on Carbon atom)
Se | 30,0509 | Sum of atomic Sanderson electronegativities (scaled on Carbon atom)
Sp | 18,4545 | Sum of atomic polarizabilities (scaled on Carbon atom)
Ss | 34,6667 | Sum of Kier-Hall electrotopological states
Mv | 0,5773 | Mean atomic van der Waals volume (scaled on Carbon atom)
Me | 1,0017 | Mean atomic Sanderson electronegativity (scaled on Carbon atom)
Mp | 0,6152 | Mean atomic polarizability (scaled on Carbon atom)
Ms | 2,4762 | Mean electrotopological state
nAT | 30,0000 | Number of atoms
nSK | 14,0000 | Number of non-H atoms
nBT | 31,0000 | Number of bonds
nBO | 15,0000 | Number of non-H bonds
nBM | 2,0000 | Number of multiple bonds
SCBO | 17,0000 | Sum of conventional bond orders (H-depleted)
ARR | 0,0000 | Aromatic ratio
nCIC | 2,0000 | Number of rings
nCIR | 3,0000 | Number of circuits
nDB | 2,0000 | Number of double bonds
nTB | 0,0000 | Number of triple bonds
nAB | 0,0000 | Number of aromatic bonds
nH | 16,0000 | Number of Hydrogen atoms
nC | 11,0000 | Number of Carbon atoms
nN | 0,0000 | Number of Nitrogen atoms
nO | 3,0000 | Number of Oxygen atoms
nP | 0,0000 | Number of Phosphorous atoms
nS | 0,0000 | Number of Sulfur atoms
nF | 0,0000 | Number of Fluorine atoms
nCL | 0,0000 | Number of Chlorine atoms
nBR | 0,0000 | Number of Bromine atoms
nI | 0,0000 | Number of Iodine atoms
nB | 0,0000 | Number of Boron atoms
nX | 0,0000 | Number of halogen atoms
nR03 | 0,0000 | Number of 3-membered rings
nR04 | 0,0000 | Number of 4-membered rings
nR05 | 1,0000 | Number of 5-membered rings
nR06 | 1,0000 | Number of 6-membered rings
nR07 | 0,0000 | Number of 7-membered rings
nR08 | 0,0000 | Number of 8-membered rings
nR09 | 1,0000 | Number of 9-membered rings
nR10 | 0,0000 | Number of 10-membered rings
nR11 | 0,0000 | Number of 11-membered rings
nR12 | 0,0000 | Number of 12-membered rings
nBnz | 0,0000 | Number of benzene-like rings

##
2. Chi Connectivity Indices

Length | xp | xc | xpc | xch | xvp | xvc | xvpc | xvch
--- | --- | --- | --- | --- | --- | --- | --- | ---
0 | 10,5605 |  |  |  | 8,8326 |  |  |
1 | 6,3340 |  |  |  | 4,9715 |  |  |
2 | 7,2536 |  |  |  | 5,1559 |  |  |
3 | 4,9268 | 2,5325 |  | 0,0000 | 3,2580 | 1,7018 |  | 0,0000
4 | 5,1051 | 0,3485 | 3,8205 | 0,0000 | 2,8606 | 0,2489 | 2,3843 | 0,0000
5 | 3,0179 |  |  | 0,0833 | 1,4096 |  |  | 0,0295
6 | 2,0312 |  |  | 0,0417 | 0,9348 |  |  | 0,0361
7 | 0,9167 |  |  | 0,0000 | 0,3150 |  |  | 0,0000
8 | 0,4781 |  |  | 0,0000 | 0,1496 |  |  | 0,0000
9 | 0,2464 |  |  | 0,0120 | 0,0621 |  |  | 0,0043
10 | 0,0000 |  |  | 0,0000 | 0,0000 |  |  | 0,0000

Parameter | Value
--- | ---
knotp | -1,2880
knotpv | -0,6825

##
3. Kappa Shape Indices

Length | Kappa | Kappa Alpha
--- | --- | ---
1 | 10,5156 | 9,8762
2 | 2,9952 | 2,6775
3 | 1,6483 | 1,4438

Parameter | Value
--- | ---
phia | 1,8888

##
4. III. Electrotopological State Indices

Estates for each atom

Parameter | Estate | Count
--- | --- | ---
SsCH3 | 5,9690 | 3.0
SssCH2 | 1,2213 | 2.0
SdsCH | 1,5892 | 1.0
SsssCH | -0,3768 | 1.0
SdssC | 0,7546 | 2.0
SssssC | -0,7115 | 2.0
SsOH | 9,7248 | 1.0
SdO | 11,2289 | 1.0
SssO | 5,2672 | 1.0
SHsOH | 2,4640 |
SHother | 5,5403 |
Hmax | 2,4640 |
Gmax | 11,2289 |
Hmin | 0,5678 |
Gmin | -0,5712 |

##
5. Fragments

Assigned fragments for each atom

Fragment | Count
--- | ---
-C(=O)O- [cyclic] | 1.0
-CH2- [aliphatic attach] | 2.0
-CH3 [aliphatic attach] | 3.0
-CH< [aliphatic attach] | 1.0
-OH [aliphatic attach] | 1.0
=C [aliphatic attach] | 1.0
=CH [aliphatic attach] | 1.0
>C< [aliphatic attach] | 2.0

##
6. 2D Molecular Properties

Parameter | Value
--- | ---
numHBa | 3,0000
numHBd | 1,0000
numwHBd | 0,0000
SHHBa | 26,2209
SHHBd | 2,4640
SHwHBd | 0,0000
Qs | 3,6696
Qv | 1,1701
Qsv | 0,7957

##
7. Information Indexes

Parameter | Value | Definition
--- | --- | ---
ic | 2,0000 | Information content
si | 3,6645 | Mean information content or Shannon’s entropy
ib | 8,4976 | Information bond index
I | 51,3030 | Total information content
maxic | 53,3030 | Maximum information content
ssi | 0,9625 | Standardized Shannon Information or standardized information content
R | 0,0375 | Brillouin redundancy index
eim | 3,8755 | Mean information content on the edge magnitude
iadje | 121,0199 | Total information content on the adjacency equality
iadjem | 0,6174 | Mean information content on the adjacency equality
iadjm | 147,2067 | Total information content on the adjacency magnitude
iadjmm | 4,9069 | Mean information content on the adjacency magnitude
ivdem | 1,9242 | Mean information content of the vertex degree equality
ivdmm | 3,6314 | Mean information content of the vertex degree magnitude
ieadje | 171,9460 | Total information content on the edge adjacency equality
ieadjem | 0,7642 | Mean information content on the edge adjacency equality
ieadjm | 282,1928 | Total information content on the edge adjacency magnitude
ieadjmm | 5,6439 | Mean information content on the edge adjacency magnitude
ide | 205,7192 | Total information content on the distance equality
idem | 2,2607 | Mean information content on the distance equality
idm | 1616,5959 | Total information content on the distance magnitude
idmm | 6,3646 | Mean information content on the distance magnitude
iddem | 3,2359 | Mean information content on the distance degree equality
iddmm | 3,7850 | Mean information content on the distance degree magnitude
iede | 214,5711 | Total information content on the edge distance equality
iedem | 2,0435 | Mean information content on the edge distance equality
We | 252,0000 | Edge wiener index
iedm | 1655,7794 | Total information content on the edge distance magnitude
iedmm | 6,5706 | Mean information content on the edge distance magnitude
tvc | 20,0000 | Total vertex cyclicity
icyce | 41,9313 | Total information on the vertex cycle matrix equality
icycem | 0,9984 | Mean information on the vertex cycle matrix equality
icycm | 86,4386 | Total information on the vertex cycle matrix magnitude
icycmm | 4,3219 | Mean information on the vertex cycle matrix magnitude
tti | 169,6094 | Total topological index
ttvi | 229,9490 | Total topological valence index

##
8. Burden eigenvalue descriptors

No. | BEHm | BELm | BEHv | BELv | BEHe | BELe | BEHp | BELp
--- | --- | --- | --- | --- | --- | --- | --- | ---
1 | 3,902 | 1,987 | 3,858 | 1,963 | 3,955 | 1,849 | 3,861 | 1,951
2 | 3,335 | 1,620 | 3,246 | 1,598 | 3,426 | 1,372 | 3,252 | 1,588
3 | 3,148 | 1,441 | 3,129 | 1,427 | 3,291 | 1,233 | 3,138 | 1,412
4 | 2,806 | 1,324 | 2,740 | 1,369 | 2,972 | 1,068 | 2,754 | 1,356
5 | 2,335 | 1,249 | 2,414 | 1,117 | 2,700 | 0,761 | 2,447 | 1,068
6 | 2,331 | 1,041 | 2,229 | 0,935 | 2,505 | 0,581 | 2,259 | 0,897
7 | 2,158 | 0,731 | 2,163 | 0,829 | 2,464 | 0,452 | 2,158 | 0,801
8 | 2,002 | 0,562 | 1,771 | 0,660 | 2,284 | 0,095 | 1,784 | 0,636

##
9. Topological descriptors

Parameter | Value | Definition
--- | --- | ---
ZM1 | 80,0000 | First Zagreb index M1
ZM1V | 190,0000 | First Zagreb index by valence vertex degrees
ZM2 | 96,0000 | Second Zagreb index M2
ZM2V | 183,0000 | Second Zagreb index by valence vertex degrees
J | 2,2751 | Balaban distance connectivity index (pg 21 Todeschini book)
Jt | 5,7552 | Jt index (pg 21 Todeschini book)
BAC | 26,0000 | Balaban centric index
Lop | 0,8025 | Lopping centric index
ICR | 1,7274 | Radial centric information index
TIE | 29,5167 | E-state topological parameter
MAXDN | 1,9401 | Maximal electrotopological negative variation
MAXDP | 4,2289 | Maximal electrotopological positive variation
DELS | 19,6142 | Molecular electrotopological variation
W | 254,0000 | Wiener Index
WA | 2,7912 | Mean Wiener Index

##
10. Walk and path counts

Length | MWC | SRW | MPC | piPC
--- | --- | --- | --- | ---
1 | 15,000 | 14 | 15 | 2,890
2 | 4,394 | 30 | 25 | 3,434
3 | 5,263 | 0 | 31 | 3,807
4 | 6,240 | 130 | 46 | 4,220
5 | 7,130 | 10 | 46 | 4,431
6 | 8,106 | 660 | 46 | 4,277
7 | 9,004 | 126 | 33 | 4,220
8 | 9,977 | 3682 | 29 | 4,060
9 | 10,879 | 1152 | 18 | 3,850
10 | 11,849 | 21710 | 0 | 0,000

Parameter | Value
--- | ---
TWC | 101,8427
TPC | 44,9189
piID | 49,1881
CID | 27,6675
CID2 | 1,9763
BID | 14,4806

##
11. 2D Autocorrelation Descriptors

Lag | ATSm | ATSv | ATSe | ATSp | MATSm | MATSv | MATSe | MATSp | GATSm | GATSv | GATSe | GATSp
--- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | --- | ---
1 | 2,852 | 2,642 | 2,851 | 2,626 | -0,067 | -0,067 | -0,067 | -0,067 | 0,735 | 0,735 | 0,735 | 0,735
2 | 3,371 | 3,084 | 3,369 | 3,063 | 0,052 | 0,052 | 0,052 | 0,052 | 0,772 | 0,772 | 0,772 | 0,772
3 | 3,258 | 3,048 | 3,257 | 3,031 | -0,059 | -0,059 | -0,059 | -0,059 | 0,719 | 0,719 | 0,719 | 0,719
4 | 3,262 | 2,796 | 3,259 | 2,757 | -0,172 | -0,172 | -0,172 | -0,172 | 1,313 | 1,313 | 1,313 | 1,313
5 | 2,196 | 1,404 | 2,193 | 1,316 | -1,000 | -1,000 | -1,000 | -1,000 | 2,758 | 2,758 | 2,758 | 2,758
6 | 1,021 | 0,233 | 1,016 | 0,188 | 3,667 | 3,667 | 3,667 | 3,667 | 0,000 | 0,000 | 0,000 | 0,000
7 | 0,000 | 0,000 | 0,000 | 0,000 | 0,000 | 0,000 | 0,000 | 0,000 | 0,000 | 0,000 | 0,000 | 0,000
8 | 0,000 | 0,000 | 0,000 | 0,000 | 0,000 | 0,000 | 0,000 | 0,000 | 0,000 | 0,000 | 0,000 | 0,000

##
12. Molecular Properties

Parameter | Value | Definition
--- | --- | ---
XLOGP | 0,9520 | Wang octanol water partition coefficient
XLOGP2 | 0,9063 | Wang octanol water partition coefficient squared
ALOGP | 1,1228 | Ghose-Crippen octanol water coefficient
ALOGP2 | 1,2607 | Ghose-Crippen octanol water coefficient squared
AMR | 52,6329 | Ghose-Crippen molar refractivity
Hy | -0,2355 | hydrophilic factor
Ui | 1,5850 | unsaturation index

##
13. Molecular Distance Edge Descriptors

Parameter | Value | Definition
--- | --- | ---
MDEC11 | 0,9449 | Molecular distance edge between all primary carbons
MDEC12 | 3,1201 | Molecular distance edge between all primary and secondary carbons
MDEC13 | 3,2215 | Molecular distance edge between all primary and tertiary carbons
MDEC14 | 3,4641 | Molecular distance edge between all primary and quaternary carbons
MDEC22 | 1,1447 | Molecular distance edge between all secondary carbons
MDEC23 | 5,0181 | Molecular distance edge between all secondary and tertiary carbons
MDEC24 | 3,3019 | Molecular distance edge between all secondary and quaternary carbons
MDEC33 | 1,0400 | Molecular distance edge between all tertiary carbons
MDEC34 | 3,5328 | Molecular distance edge between all tertiary and quaternary carbons
MDEC44 | 0,5000 | Molecular distance edge between all quaternary carbons
MDEO11 | 0,1667 | Molecular distance edge between all primary oxygens
MDEO12 | 0,7071 | Molecular distance edge between all primary and secondary oxygens
MDEO22 | 0,0000 | Molecular distance edge between all secondary oxygens
MDEN11 | 0,0000 | Molecular distance edge between all primary nitrogens
MDEN12 | 0,0000 | Molecular distance edge between all primary and secondary nitrogens
MDEN13 | 0,0000 | Molecular distance edge between all primary and tertiary nitrogens
MDEN22 | 0,0000 | Molecular distance edge between all secondary nitrogens
MDEN23 | 0,0000 | Molecular distance edge between all secondary and tertiary nitrogens
MDEN33 | 0,0000 | Molecular distance edge between all tertiary nitrogens