Secondary metabolite: Hypocrellin D

Hypocrellin D
Summary
Molecular formula: C30H26O12
SMILES: COc1c(O)c2C(=O)C=C(C(=O)c2c2c1C[C@](C)(O)[C@@H](c1c2c2C(=O)C(=CC(=O)c2c(c1OC)O)OC)C(=O)C)OC
InChI: InChI=1S/C30H26O12/c1-10(31)23-22-19(21-18(27(37)29(22)42-6)13(33)8-15(40-4)25(21)35)16-11(9-30(23,2)38)28(41-5)26(36)17-12(32)7-14(39-3)24(34)20(16)17/h7-8,23,36-38H,9H2,1-6H3/t23-,30+/m1/s1
InChIKey: UVHNWRDTZAYVST-DJUQAAIZSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Benzenoids
Class: Naphthalenes
Sub class: Naphthoquinones
Synonymous chemical names:
hypocrellin d
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
Hypocrellin D
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 578.53
Log P RDKit 2.58
Topological polar surface area (Å2) RDKit 182.96
Number of hydrogen bond acceptors RDKit 12
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 30
Number of heavy atoms RDKit 42
Number of heteroatoms RDKit 12
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.07
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 21
Number of sp3 hybridized carbon atoms RDKit 9
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.3
Shape complexity RDKit 0.3
Number of rotatable bonds SwissADME 5
Number of aliphatic carbocycles RDKit 3
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 3
Number of aromatic carbocycles RDKit 2
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 2
Total number of rings RDKit 5
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 5
Hypocrellin D
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 2
Lipinski’s rule of 5 filter RDKit Failed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Bad
Pfizer’s 3/75 filter RDKit Good
GSK 4/400 filter RDKit Bad
Number of Leadlikeness violations SwissADME 1
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.47
Hypocrellin D
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.11
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Poorly soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -7.62
Number of PAINS structural alerts SwissADME 1
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
Hypocrellin D
Descriptors
Tool Type Descriptor Description Descriptor class Result
PaDEL2D nAcidNumber of acidic groups. The list of acidic groups is defined by these SMARTS "$([O;H1]-[C,S,P]=O)", "$([*;-;!$(*~[*;+])])", "$([NH](S(=O)=O)C(F)(F)F)", and "$(n1nnnc1)" originally presented in JOELibAcidic Group Count descriptor0
PaDEL2D ALogPGhose-Crippen LogKowALOGP descriptor-2.7375
PaDEL2D ALogp2Square of ALogPALOGP descriptor7.4939
PaDEL2D AMRMolar refractivityALOGP descriptor104.6655
PaDEL2D apolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor79.7606
PaDEL2D naAromAtomNumber of aromatic atomsAromatic Atoms Count descriptor12
PaDEL2D nAromBondNumber of aromatic bondsAromatic Bonds Count descriptor13
PaDEL2D nAtomNumber of atomsAtom Count descriptor68
PaDEL2D nHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor42
PaDEL2D nHNumber of hydrogen atomsAtom Count descriptor26
PaDEL2D nBNumber of boron atomsAtom Count descriptor0
PaDEL2D nCNumber of carbon atomsAtom Count descriptor30
PaDEL2D nNNumber of nitrogen atomsAtom Count descriptor0
PaDEL2D nONumber of oxygen atomsAtom Count descriptor12
PaDEL2D nSNumber of sulphur atomsAtom Count descriptor0
PaDEL2D nPNumber of phosphorus atomsAtom Count descriptor0
PaDEL2D nFNumber of fluorine atomsAtom Count descriptor0.0
PaDEL2D nClNumber of chlorine atomsAtom Count descriptor0.0
PaDEL2D nBrNumber of bromine atomsAtom Count descriptor0.0
PaDEL2D nINumber of iodine atomsAtom Count descriptor0.0
PaDEL2D nXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor0.0
PaDEL2D ATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor7425.9573
PaDEL2D ATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor7729.3915
PaDEL2D ATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor12183.7484
PaDEL2D ATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor17080.256
PaDEL2D ATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor20693.1074
PaDEL2D ATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor22632.6268
PaDEL2D ATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor23385.8615
PaDEL2D ATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor23028.8798
PaDEL2D ATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor20176.5006
PaDEL2D ATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor16110.3737
PaDEL2D ATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor20434.1622
PaDEL2D ATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor31766.5359
PaDEL2D ATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor43425.0232
PaDEL2D ATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor51715.9119
PaDEL2D ATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor57584.0381
PaDEL2D ATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor59638.7249
PaDEL2D ATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor58222.4228
PaDEL2D ATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor47995.3138
PaDEL2D ATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor561.1161
PaDEL2D ATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor578.8767
PaDEL2D ATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor996.4493
PaDEL2D ATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1304.9268
PaDEL2D ATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1715.6445
PaDEL2D ATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor2066.9092
PaDEL2D ATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor2310.9155
PaDEL2D ATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor2384.4253
PaDEL2D ATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor2463.2903
PaDEL2D ATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor102.9454
PaDEL2D ATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor132.3123
PaDEL2D ATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor204.4864
PaDEL2D ATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor277.2791
PaDEL2D ATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor334.3506
PaDEL2D ATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor375.3454
PaDEL2D ATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor392.8887
PaDEL2D ATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor381.5084
PaDEL2D ATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor324.4159
PaDEL2D ATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor10837.1051
PaDEL2D ATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor10334.6954
PaDEL2D ATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor18717.81
PaDEL2D ATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor23146.4796
PaDEL2D ATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor31809.5512
PaDEL2D ATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor37933.0314
PaDEL2D ATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor44267.4674
PaDEL2D ATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor44091.1407
PaDEL2D ATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor49049.4289
PaDEL2D ATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor518.3681
PaDEL2D ATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor281.9306
PaDEL2D ATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor464.0
PaDEL2D ATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor736.2778
PaDEL2D ATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor993.5556
PaDEL2D ATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1263.0278
PaDEL2D ATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1249.25
PaDEL2D ATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor1486.6389
PaDEL2D ATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor1637.6667
PaDEL2D AATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor109.2053
PaDEL2D AATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor107.3527
PaDEL2D AATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor98.256
PaDEL2D AATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor108.1029
PaDEL2D AATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor97.609
PaDEL2D AATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor90.5305
PaDEL2D AATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor82.0557
PaDEL2D AATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor80.8031
PaDEL2D AATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor67.0316
PaDEL2D AATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor236.9173
PaDEL2D AATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor283.8078
PaDEL2D AATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor256.1817
PaDEL2D AATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor274.8419
PaDEL2D AATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor243.943
PaDEL2D AATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor230.3362
PaDEL2D AATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor209.2587
PaDEL2D AATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor204.2892
PaDEL2D AATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor159.4529
PaDEL2D AATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.2517
PaDEL2D AATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.04
PaDEL2D AATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.0359
PaDEL2D AATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.259
PaDEL2D AATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.0927
PaDEL2D AATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.2676
PaDEL2D AATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.1085
PaDEL2D AATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.3664
PaDEL2D AATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.1837
PaDEL2D AATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.5139
PaDEL2D AATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.8377
PaDEL2D AATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.6491
PaDEL2D AATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.7549
PaDEL2D AATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.5771
PaDEL2D AATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.5014
PaDEL2D AATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.3786
PaDEL2D AATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.3386
PaDEL2D AATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.0778
PaDEL2D AATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor159.3692
PaDEL2D AATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor143.5374
PaDEL2D AATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor150.9501
PaDEL2D AATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor146.4967
PaDEL2D AATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor150.0451
PaDEL2D AATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor151.7321
PaDEL2D AATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor155.3244
PaDEL2D AATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor154.7058
PaDEL2D AATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor162.9549
PaDEL2D AATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor7.6231
PaDEL2D AATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor3.9157
PaDEL2D AATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor3.7419
PaDEL2D AATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor4.66
PaDEL2D AATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor4.6866
PaDEL2D AATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor5.0521
PaDEL2D AATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor4.3833
PaDEL2D AATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor5.2163
PaDEL2D AATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor5.4408
PaDEL2D ATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor1.8851
PaDEL2D ATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.6317
PaDEL2D ATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.3944
PaDEL2D ATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.0214
PaDEL2D ATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.1059
PaDEL2D ATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.3396
PaDEL2D ATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.0439
PaDEL2D ATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-1.3625
PaDEL2D ATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor1.8107
PaDEL2D ATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2504.0112
PaDEL2D ATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor15.2487
PaDEL2D ATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor1114.2079
PaDEL2D ATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-117.4233
PaDEL2D ATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor1270.806
PaDEL2D ATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-1104.288
PaDEL2D ATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor824.9347
PaDEL2D ATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-3001.3653
PaDEL2D ATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor1718.3931
PaDEL2D ATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor3147.5949
PaDEL2D ATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor169.4138
PaDEL2D ATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor2437.8625
PaDEL2D ATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor436.2085
PaDEL2D ATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor745.521
PaDEL2D ATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-1658.0032
PaDEL2D ATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor473.2886
PaDEL2D ATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-4717.6187
PaDEL2D ATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-180.7774
PaDEL2D ATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.8117
PaDEL2D ATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.0226
PaDEL2D ATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-2.2661
PaDEL2D ATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.1774
PaDEL2D ATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.6087
PaDEL2D ATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.3595
PaDEL2D ATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0429
PaDEL2D ATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-3.4458
PaDEL2D ATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor10.0031
PaDEL2D ATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor15.6169
PaDEL2D ATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.5035
PaDEL2D ATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor10.3649
PaDEL2D ATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor3.3307
PaDEL2D ATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-1.1389
PaDEL2D ATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-6.1845
PaDEL2D ATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-1.5945
PaDEL2D ATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-20.2161
PaDEL2D ATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-5.2942
PaDEL2D ATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor92.1404
PaDEL2D ATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.7817
PaDEL2D ATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor54.1381
PaDEL2D ATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor19.9775
PaDEL2D ATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-13.4587
PaDEL2D ATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-31.485
PaDEL2D ATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-15.3482
PaDEL2D ATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-109.6626
PaDEL2D ATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-31.9872
PaDEL2D ATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor210.2421
PaDEL2D ATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-22.6163
PaDEL2D ATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-7.241
PaDEL2D ATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-53.4664
PaDEL2D ATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor49.9049
PaDEL2D ATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-30.138
PaDEL2D ATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor6.116
PaDEL2D ATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-116.951
PaDEL2D ATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor198.1101
PaDEL2D AATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0277
PaDEL2D AATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.0088
PaDEL2D AATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.0032
PaDEL2D AATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.0001
PaDEL2D AATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.0005
PaDEL2D AATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0014
PaDEL2D AATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.0002
PaDEL2D AATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.0048
PaDEL2D AATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.006
PaDEL2D AATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor36.8237
PaDEL2D AATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.2118
PaDEL2D AATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor8.9855
PaDEL2D AATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.7432
PaDEL2D AATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor5.9944
PaDEL2D AATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-4.4172
PaDEL2D AATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor2.8945
PaDEL2D AATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-10.5311
PaDEL2D AATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor5.7089
PaDEL2D AATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor46.2882
PaDEL2D AATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor2.353
PaDEL2D AATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor19.6602
PaDEL2D AATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor2.7608
PaDEL2D AATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor3.5166
PaDEL2D AATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-6.632
PaDEL2D AATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.6607
PaDEL2D AATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-16.553
PaDEL2D AATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-0.6006
PaDEL2D AATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.1443
PaDEL2D AATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0142
PaDEL2D AATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0183
PaDEL2D AATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0075
PaDEL2D AATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0076
PaDEL2D AATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0014
PaDEL2D AATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0002
PaDEL2D AATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0121
PaDEL2D AATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0332
PaDEL2D AATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.2297
PaDEL2D AATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.007
PaDEL2D AATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.0836
PaDEL2D AATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.0211
PaDEL2D AATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0054
PaDEL2D AATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.0247
PaDEL2D AATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.0056
PaDEL2D AATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.0709
PaDEL2D AATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.0176
PaDEL2D AATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.355
PaDEL2D AATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.0247
PaDEL2D AATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.4366
PaDEL2D AATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.1264
PaDEL2D AATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0635
PaDEL2D AATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.1259
PaDEL2D AATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.0539
PaDEL2D AATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.3848
PaDEL2D AATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.1063
PaDEL2D AATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor3.0918
PaDEL2D AATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.3141
PaDEL2D AATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.0584
PaDEL2D AATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.3384
PaDEL2D AATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.2354
PaDEL2D AATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.1206
PaDEL2D AATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.0215
PaDEL2D AATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-0.4104
PaDEL2D AATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.6582
PaDEL2D MATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.3165
PaDEL2D MATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.1147
PaDEL2D MATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.0049
PaDEL2D MATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.018
PaDEL2D MATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.049
PaDEL2D MATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.0056
PaDEL2D MATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.1724
PaDEL2D MATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.217
PaDEL2D MATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.0058
PaDEL2D MATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.244
PaDEL2D MATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.0202
PaDEL2D MATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.1628
PaDEL2D MATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.12
PaDEL2D MATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.0786
PaDEL2D MATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor-0.286
PaDEL2D MATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor0.155
PaDEL2D MATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.0508
PaDEL2D MATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.4247
PaDEL2D MATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.0596
PaDEL2D MATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.076
PaDEL2D MATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.1433
PaDEL2D MATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.0359
PaDEL2D MATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-0.3576
PaDEL2D MATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-0.013
PaDEL2D MATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0984
PaDEL2D MATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.1267
PaDEL2D MATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0516
PaDEL2D MATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0526
PaDEL2D MATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.01
PaDEL2D MATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.001
PaDEL2D MATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0838
PaDEL2D MATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.2303
PaDEL2D MATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.0304
PaDEL2D MATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.364
PaDEL2D MATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.0918
PaDEL2D MATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0234
PaDEL2D MATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.1077
PaDEL2D MATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.0244
PaDEL2D MATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.3089
PaDEL2D MATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.0766
PaDEL2D MATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.0183
PaDEL2D MATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.3222
PaDEL2D MATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.0933
PaDEL2D MATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0469
PaDEL2D MATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.0929
PaDEL2D MATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.0397
PaDEL2D MATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.284
PaDEL2D MATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.0784
PaDEL2D MATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.1016
PaDEL2D MATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.0189
PaDEL2D MATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.1094
PaDEL2D MATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.0761
PaDEL2D MATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.039
PaDEL2D MATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.0069
PaDEL2D MATS7sMoran autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-0.1327
PaDEL2D MATS8sMoran autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.2129
PaDEL2D GATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.1714
PaDEL2D GATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.0062
PaDEL2D GATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.9972
PaDEL2D GATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.9405
PaDEL2D GATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.9995
PaDEL2D GATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor1.0178
PaDEL2D GATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor1.3346
PaDEL2D GATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.8487
PaDEL2D GATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.69
PaDEL2D GATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.5951
PaDEL2D GATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.7721
PaDEL2D GATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.667
PaDEL2D GATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.9801
PaDEL2D GATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.8552
PaDEL2D GATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor1.2081
PaDEL2D GATS8mGeary autocorrelation - lag 8 / weighted by massAuto correlation descriptor0.9333
PaDEL2D GATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.8839
PaDEL2D GATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.5463
PaDEL2D GATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.8377
PaDEL2D GATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.8809
PaDEL2D GATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.0612
PaDEL2D GATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.938
PaDEL2D GATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor1.2608
PaDEL2D GATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor1.0102
PaDEL2D GATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.8119
PaDEL2D GATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.9533
PaDEL2D GATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.9522
PaDEL2D GATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.7905
PaDEL2D GATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.0019
PaDEL2D GATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.9444
PaDEL2D GATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.1993
PaDEL2D GATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.8686
PaDEL2D GATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.0504
PaDEL2D GATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.6778
PaDEL2D GATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.9559
PaDEL2D GATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.0597
PaDEL2D GATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.1178
PaDEL2D GATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.0258
PaDEL2D GATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.2874
PaDEL2D GATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.0258
PaDEL2D GATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.0841
PaDEL2D GATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.7281
PaDEL2D GATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.9882
PaDEL2D GATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1.0952
PaDEL2D GATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1.1275
PaDEL2D GATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1.0457
PaDEL2D GATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor1.2902
PaDEL2D GATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor1.0221
PaDEL2D GATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.7122
PaDEL2D GATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.6678
PaDEL2D GATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.047
PaDEL2D GATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.7878
PaDEL2D GATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.1108
PaDEL2D GATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.8952
PaDEL2D GATS7sGeary autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor1.3265
PaDEL2D GATS8sGeary autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.9357
PaDEL2D SpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor341.2907
PaDEL2D SpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor171.9955
PaDEL2D SpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor220.0816
PaDEL2D SpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor343.9191
PaDEL2D SpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor8.1885
PaDEL2D EE_DzZEstrada-like index from Barysz matrix / weighted by atomic number (ln(1+x))Barysz Matrix descriptor171.9955
PaDEL2D SM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor3.0
PaDEL2D VE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0188
PaDEL2D VE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0004
PaDEL2D VE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-16.6879
PaDEL2D VR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor482.4141
PaDEL2D VR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor11.486
PaDEL2D VR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor25.951
PaDEL2D SpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor341.3552
PaDEL2D SpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor172.0234
PaDEL2D SpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor220.1108
PaDEL2D SpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor343.9756
PaDEL2D SpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor8.1899
PaDEL2D EE_DzmEstrada-like index from Barysz matrix / weighted by mass (ln(1+x))Barysz Matrix descriptor172.0234
PaDEL2D SM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor2.9912
PaDEL2D VE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0188
PaDEL2D VE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0004
PaDEL2D VE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-16.683
PaDEL2D VR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor482.4257
PaDEL2D VR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor11.4863
PaDEL2D VR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor25.9511
PaDEL2D SpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor399.9459
PaDEL2D SpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor197.437
PaDEL2D SpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor246.8361
PaDEL2D SpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor397.2169
PaDEL2D SpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor9.4575
PaDEL2D EE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumes (ln(1+x))Barysz Matrix descriptor197.437
PaDEL2D SM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-4.7879
PaDEL2D VE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.039
PaDEL2D VE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0009
PaDEL2D VE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-13.6228
PaDEL2D VR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor493.143
PaDEL2D VR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor11.7415
PaDEL2D VR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor26.0434
PaDEL2D SpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor341.4229
PaDEL2D SpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor172.0526
PaDEL2D SpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor220.1416
PaDEL2D SpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor344.0348
PaDEL2D SpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.1913
PaDEL2D EE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativities (ln(1+x))Barysz Matrix descriptor172.0526
PaDEL2D SM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.9819
PaDEL2D VE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0189
PaDEL2D VE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0004
PaDEL2D VE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-16.6779
PaDEL2D VR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor482.4379
PaDEL2D VR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor11.4866
PaDEL2D VR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor25.9512
PaDEL2D SpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor464.359
PaDEL2D SpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor225.5452
PaDEL2D SpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor276.4532
PaDEL2D SpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor457.6449
PaDEL2D SpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor10.8963
PaDEL2D EE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilities (ln(1+x))Barysz Matrix descriptor225.5452
PaDEL2D SM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-12.9875
PaDEL2D VE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0655
PaDEL2D VE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0016
PaDEL2D VE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-11.4459
PaDEL2D VR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor505.1104
PaDEL2D VR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor12.0264
PaDEL2D VR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor26.1441
PaDEL2D SpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor348.0645
PaDEL2D SpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor174.9235
PaDEL2D SpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor223.1593
PaDEL2D SpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor349.8586
PaDEL2D SpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor8.33
PaDEL2D EE_DziEstrada-like index from Barysz matrix / weighted by first ionization potential (ln(1+x))Barysz Matrix descriptor174.9235
PaDEL2D SM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.0776
PaDEL2D VE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0211
PaDEL2D VE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0005
PaDEL2D VE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-16.2035
PaDEL2D VR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor483.6376
PaDEL2D VR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor11.5152
PaDEL2D VR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor25.9616
PaDEL2D SpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor359.5349
PaDEL2D SpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor179.6004
PaDEL2D SpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor232.2176
PaDEL2D SpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor362.9779
PaDEL2D SpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor8.6423
PaDEL2D EE_DzsEstrada-like index from Barysz matrix / weighted by I-state (ln(1+x))Barysz Matrix descriptor179.6004
PaDEL2D SM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor7.5452
PaDEL2D VE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.0886
PaDEL2D VE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.0021
PaDEL2D VE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-10.1795
PaDEL2D VR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor485.8774
PaDEL2D VR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor11.5685
PaDEL2D VR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor25.981
PaDEL2D nBaseNumber of basic groups. The list of basic groups is defined by this SMARTS "[$([NH2]-[CX4])]", "[$([NH](-[CX4])-[CX4])]", "[$(N(-[CX4])(-[CX4])-[CX4])]", "[$([*;+;!$(*~[*;-])])]", "[$(N=C-N)]", and "[$(N-C=N)]" originally presented in JOELibBasic Group Count descriptor0
PaDEL2D BCUTw_1lnhigh lowest atom weighted BCUTS BCUT descriptor11.9
PaDEL2D BCUTw_1hnlow highest atom weighted BCUTS BCUT descriptor16.006
PaDEL2D BCUTc_1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.3895
PaDEL2D BCUTc_1hnlow highest partial charge weighted BCUTS BCUT descriptor0.1965
PaDEL2D BCUTp_1lnhigh lowest polarizability weighted BCUTS BCUT descriptor5.2026
PaDEL2D BCUTp_1hnlow highest polarizability weighted BCUTS BCUT descriptor14.2568
PaDEL2D nBondsNumber of bonds (excluding bonds with hydrogen)PaDEL Bond Count descriptor46.0
PaDEL2D nBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor72.0
PaDEL2D nBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor65.0
PaDEL2D nBondsS2Total number of single bonds (including bonds to hydrogens, excluding aromatic bonds)PaDEL Bond Count descriptor52.0
PaDEL2D nBondsS3Total number of single bonds (excluding bonds to hydrogens and aromatic bonds)PaDEL Bond Count descriptor26.0
PaDEL2D nBondsDNumber of double bondsPaDEL Bond Count descriptor7.0
PaDEL2D nBondsD2Total number of double bonds (excluding bonds to aromatic bonds)PaDEL Bond Count descriptor7.0
PaDEL2D nBondsTNumber of triple bondsPaDEL Bond Count descriptor0.0
PaDEL2D nBondsQNumber of quadruple bondsPaDEL Bond Count descriptor0.0
PaDEL2D nBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor20.0
PaDEL2D bpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor40.8774
PaDEL2D SpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.1473
PaDEL2D SpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.9181
PaDEL2D SpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.6985
PaDEL2D SpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.5227
PaDEL2D SpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.4341
PaDEL2D SpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor3.231
PaDEL2D SpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor3.1765
PaDEL2D SpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor3.0659
PaDEL2D SpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor2.1059
PaDEL2D SpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.9467
PaDEL2D SpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.7872
PaDEL2D SpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.6248
PaDEL2D SpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.5207
PaDEL2D SpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor1.5016
PaDEL2D SpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.4218
PaDEL2D SpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.4055
PaDEL2D SpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor4.1203
PaDEL2D SpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.8597
PaDEL2D SpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.6366
PaDEL2D SpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.4348
PaDEL2D SpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.3479
PaDEL2D SpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.1178
PaDEL2D SpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.0946
PaDEL2D SpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.8999
PaDEL2D SpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.1332
PaDEL2D SpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.9786
PaDEL2D SpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.8137
PaDEL2D SpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.6669
PaDEL2D SpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.5511
PaDEL2D SpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.4826
PaDEL2D SpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.3991
PaDEL2D SpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.3751
PaDEL2D SpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor4.1558
PaDEL2D SpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.9281
PaDEL2D SpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.7416
PaDEL2D SpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.5572
PaDEL2D SpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.4861
PaDEL2D SpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.2981
PaDEL2D SpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.2444
PaDEL2D SpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.1444
PaDEL2D SpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.0954
PaDEL2D SpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.8996
PaDEL2D SpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.6816
PaDEL2D SpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.5328
PaDEL2D SpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.3553
PaDEL2D SpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.2343
PaDEL2D SpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.1424
PaDEL2D SpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.0464
PaDEL2D SpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor4.1135
PaDEL2D SpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.8438
PaDEL2D SpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.6237
PaDEL2D SpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.4137
PaDEL2D SpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.3299
PaDEL2D SpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.0996
PaDEL2D SpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.0726
PaDEL2D SpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.8679
PaDEL2D SpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.1474
PaDEL2D SpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.9971
PaDEL2D SpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.8255
PaDEL2D SpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.6907
PaDEL2D SpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.5743
PaDEL2D SpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.4724
PaDEL2D SpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.3912
PaDEL2D SpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.3626
PaDEL2D SpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor4.153
PaDEL2D SpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.9188
PaDEL2D SpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.7472
PaDEL2D SpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.5543
PaDEL2D SpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.4901
PaDEL2D SpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.3294
PaDEL2D SpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.2469
PaDEL2D SpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.1801
PaDEL2D SpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.0983
PaDEL2D SpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.9013
PaDEL2D SpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.6702
PaDEL2D SpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.5317
PaDEL2D SpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.3495
PaDEL2D SpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.1943
PaDEL2D SpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.1369
PaDEL2D SpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.9952
PaDEL2D SpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.8516
PaDEL2D SpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor4.8421
PaDEL2D SpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor4.7867
PaDEL2D SpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor4.7446
PaDEL2D SpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor4.7432
PaDEL2D SpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor4.2836
PaDEL2D SpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor4.2451
PaDEL2D SpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor4.1923
PaDEL2D SpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor2.0907
PaDEL2D SpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.9041
PaDEL2D SpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.6716
PaDEL2D SpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.4535
PaDEL2D SpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor1.28
PaDEL2D SpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor1.2183
PaDEL2D SpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.0907
PaDEL2D SpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.0553
PaDEL2D C1SP1Triply bound carbon bound to one other carbon PaDEL Carbon Types descriptor0
PaDEL2D C2SP1Triply bound carbon bound to two other carbons PaDEL Carbon Types descriptor0
PaDEL2D C1SP2Doubly bound carbon bound to one other carbon PaDEL Carbon Types descriptor0
PaDEL2D C2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor13
PaDEL2D C3SP2Doubly bound carbon bound to three other carbons PaDEL Carbon Types descriptor8
PaDEL2D C1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types descriptor2
PaDEL2D C2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor1
PaDEL2D C3SP3Singly bound carbon bound to three other carbons PaDEL Carbon Types descriptor2
PaDEL2D C4SP3Singly bound carbon bound to four other carbons PaDEL Carbon Types descriptor0
PaDEL2D SCH_3Simple chain, order 3ChiChain descriptor0.0
PaDEL2D SCH_4Simple chain, order 4ChiChain descriptor0.0
PaDEL2D SCH_5Simple chain, order 5ChiChain descriptor0.0
PaDEL2D SCH_6Simple chain, order 6ChiChain descriptor0.1648
PaDEL2D SCH_7Simple chain, order 7ChiChain descriptor0.6527
PaDEL2D VCH_3Valence chain, order 3ChiChain descriptor0.0
PaDEL2D VCH_4Valence chain, order 4ChiChain descriptor0.0
PaDEL2D VCH_5Valence chain, order 5ChiChain descriptor0.0
PaDEL2D VCH_6Valence chain, order 6ChiChain descriptor0.0673
PaDEL2D VCH_7Valence chain, order 7ChiChain descriptor0.174
PaDEL2D SC_3Simple cluster, order 3ChiCluster descriptor4.2406
PaDEL2D SC_4Simple cluster, order 4ChiCluster descriptor0.2041
PaDEL2D SC_5Simple cluster, order 5ChiCluster descriptor1.4924
PaDEL2D SC_6Simple cluster, order 6ChiCluster descriptor0.068
PaDEL2D VC_3Valence cluster, order 3ChiCluster descriptor1.8598
PaDEL2D VC_4Valence cluster, order 4ChiCluster descriptor0.0913
PaDEL2D VC_5Valence cluster, order 5ChiCluster descriptor0.4345
PaDEL2D VC_6Valence cluster, order 6ChiCluster descriptor0.0228
PaDEL2D SPC_4Simple path cluster, order 4ChiPathCluster descriptor10.4219
PaDEL2D SPC_5Simple path cluster, order 5ChiPathCluster descriptor20.2707
PaDEL2D SPC_6Simple path cluster, order 6ChiPathCluster descriptor33.0907
PaDEL2D VPC_4Valence path cluster, order 4ChiPathCluster descriptor3.836
PaDEL2D VPC_5Valence path cluster, order 5ChiPathCluster descriptor6.3125
PaDEL2D VPC_6Valence path cluster, order 6ChiPathCluster descriptor8.6268
PaDEL2D SP_0Simple path, order 0PaDEL ChiPath descriptor30.9968
PaDEL2D SP_1Simple path, order 1PaDEL ChiPath descriptor19.7637
PaDEL2D SP_2Simple path, order 2PaDEL ChiPath descriptor19.0111
PaDEL2D SP_3Simple path, order 3PaDEL ChiPath descriptor16.9235
PaDEL2D SP_4Simple path, order 4PaDEL ChiPath descriptor16.018
PaDEL2D SP_5Simple path, order 5PaDEL ChiPath descriptor13.3908
PaDEL2D SP_6Simple path, order 6PaDEL ChiPath descriptor11.2871
PaDEL2D SP_7Simple path, order 7PaDEL ChiPath descriptor8.9437
PaDEL2D ASP_0Average simple path, order 0PaDEL ChiPath descriptor0.738
PaDEL2D ASP_1Average simple path, order 1PaDEL ChiPath descriptor0.4296
PaDEL2D ASP_2Average simple path, order 2PaDEL ChiPath descriptor0.2604
PaDEL2D ASP_3Average simple path, order 3PaDEL ChiPath descriptor0.1525
PaDEL2D ASP_4Average simple path, order 4PaDEL ChiPath descriptor0.0942
PaDEL2D ASP_5Average simple path, order 5PaDEL ChiPath descriptor0.0538
PaDEL2D ASP_6Average simple path, order 6PaDEL ChiPath descriptor0.0326
PaDEL2D ASP_7Average simple path, order 7PaDEL ChiPath descriptor0.0195
PaDEL2D VP_0Valence path, order 0PaDEL ChiPath descriptor23.455
PaDEL2D VP_1Valence path, order 1PaDEL ChiPath descriptor12.6188
PaDEL2D VP_2Valence path, order 2PaDEL ChiPath descriptor10.2957
PaDEL2D VP_3Valence path, order 3PaDEL ChiPath descriptor7.8623
PaDEL2D VP_4Valence path, order 4PaDEL ChiPath descriptor6.3123
PaDEL2D VP_5Valence path, order 5PaDEL ChiPath descriptor4.5897
PaDEL2D VP_6Valence path, order 6PaDEL ChiPath descriptor3.4026
PaDEL2D VP_7Valence path, order 7PaDEL ChiPath descriptor2.3131
PaDEL2D AVP_0Average valence path, order 0PaDEL ChiPath descriptor0.5585
PaDEL2D AVP_1Average valence path, order 1PaDEL ChiPath descriptor0.2743
PaDEL2D AVP_2Average valence path, order 2PaDEL ChiPath descriptor0.141
PaDEL2D AVP_3Average valence path, order 3PaDEL ChiPath descriptor0.0708
PaDEL2D AVP_4Average valence path, order 4PaDEL ChiPath descriptor0.0371
PaDEL2D AVP_5Average valence path, order 5PaDEL ChiPath descriptor0.0184
PaDEL2D AVP_6Average valence path, order 6PaDEL ChiPath descriptor0.0098
PaDEL2D AVP_7Average valence path, order 7PaDEL ChiPath descriptor0.0051
PaDEL2D SvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor45.6214
PaDEL2D SseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor70.5098
PaDEL2D SpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor68.6196
PaDEL2D SareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor69.68
PaDEL2D SpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor46.1441
PaDEL2D SiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor511.8474
PaDEL2D MvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.6709
PaDEL2D MseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.0369
PaDEL2D MpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.0091
PaDEL2D MareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.0247
PaDEL2D MpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.6786
PaDEL2D MiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.5272
PaDEL2D CrippenLogPCrippen's LogPCrippen descriptor2.9503
PaDEL2D CrippenMRCrippen's molar refractivityCrippen descriptor148.9939
PaDEL2D SpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor826.9804
PaDEL2D SpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor917.0659
PaDEL2D SpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor1670.7515
PaDEL2D SpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor39.7798
PaDEL2D EE_DtEstrada-like index from detour matrixDetour Matrix descriptor709.7827
PaDEL2D VE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0387
PaDEL2D VE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0009
PaDEL2D VE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-13.6528
PaDEL2D VR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor923.7642
PaDEL2D VR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor21.9944
PaDEL2D VR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor28.6795
PaDEL2D ECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor779
PaDEL2D nHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor3.0
PaDEL2D nwHBdCount of E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.0
PaDEL2D nHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor12.0
PaDEL2D nwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor21.0
PaDEL2D nHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor0.0
PaDEL2D nHBint3Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor2.0
PaDEL2D nHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor3.0
PaDEL2D nHBint5Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor4.0
PaDEL2D nHBint6Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor7.0
PaDEL2D nHBint7Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor2.0
PaDEL2D nHBint8Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptor9.0
PaDEL2D nHBint9Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptor6.0
PaDEL2D nHBint10Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptor0.0
PaDEL2D nHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type descriptor3.0
PaDEL2D nHdNHCount of atom-type H E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D nHsSHCount of atom-type H E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D nHsNH2Count of atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nHssNHCount of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nHaaNHCount of atom-type H E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D nHsNH3pCount of atom-type H E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D nHssNH2pCount of atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D nHsssNHpCount of atom-type H E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D nHtCHCount of atom-type H E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D nHdCH2Count of atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor2.0
PaDEL2D nHaaCHCount of atom-type H E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D nHCHnXCount of atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.0
PaDEL2D nHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor3.0
PaDEL2D nHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor2.0
PaDEL2D nHAvinCount of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptor0.0
PaDEL2D nHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor2.0
PaDEL2D nHmiscCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.0
PaDEL2D nsLiCount of atom-type E-State: -LiElectrotopological State Atom Type descriptor0.0
PaDEL2D nssBeCount of atom-type E-State: -Be-Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssBemCount of atom-type E-State: >Be<-2Electrotopological State Atom Type descriptor0.0
PaDEL2D nsBH2Count of atom-type E-State: -BH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nssBHCount of atom-type E-State: -BH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssBCount of atom-type E-State: -B<Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssBmCount of atom-type E-State: >B<-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptor6.0
PaDEL2D ndCH2Count of atom-type E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor1.0
PaDEL2D ntCHCount of atom-type E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D ndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor2.0
PaDEL2D naaCHCount of atom-type E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptor1.0
PaDEL2D nddCCount of atom-type E-State: =C=Electrotopological State Atom Type descriptor0.0
PaDEL2D ntsCCount of atom-type E-State: #C-Electrotopological State Atom Type descriptor0.0
PaDEL2D ndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor7.0
PaDEL2D naasCCount of atom-type E-State: :C:-Electrotopological State Atom Type descriptor12.0
PaDEL2D naaaCCount of atom-type E-State: ::C:Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptor1.0
PaDEL2D nsNH3pCount of atom-type E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D nsNH2Count of atom-type E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nssNH2pCount of atom-type E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D ndNHCount of atom-type E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D nssNHCount of atom-type E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D naaNHCount of atom-type E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D ntNCount of atom-type E-State: #NElectrotopological State Atom Type descriptor0.0
PaDEL2D nsssNHpCount of atom-type E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D ndsNCount of atom-type E-State: =N-Electrotopological State Atom Type descriptor0.0
PaDEL2D naaNCount of atom-type E-State: :N:Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssNCount of atom-type E-State: >N-Electrotopological State Atom Type descriptor0.0
PaDEL2D nddsNCount of atom-type E-State: -N<<Electrotopological State Atom Type descriptor0.0
PaDEL2D naasNCount of atom-type E-State: :N:-Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssNpCount of atom-type E-State: >N<+Electrotopological State Atom Type descriptor0.0
PaDEL2D nsOHCount of atom-type E-State: -OHElectrotopological State Atom Type descriptor3.0
PaDEL2D ndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor5.0
PaDEL2D nssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor4.0
PaDEL2D naaOCount of atom-type E-State: :O:Electrotopological State Atom Type descriptor0.0
PaDEL2D naOmCount of atom-type E-State: :O-0.5Electrotopological State Atom Type descriptor0.0
PaDEL2D nsOmCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsFCount of atom-type E-State: -FElectrotopological State Atom Type descriptor0.0
PaDEL2D nsSiH3Count of atom-type E-State: -SiH3Electrotopological State Atom Type descriptor0.0
PaDEL2D nssSiH2Count of atom-type E-State: -SiH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssSiHCount of atom-type E-State: >SiH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssSiCount of atom-type E-State: >Si<Electrotopological State Atom Type descriptor0.0
PaDEL2D nsPH2Count of atom-type E-State: -PH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nssPHCount of atom-type E-State: -PH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssPCount of atom-type E-State: >P-Electrotopological State Atom Type descriptor0.0
PaDEL2D ndsssPCount of atom-type E-State: ->P=Electrotopological State Atom Type descriptor0.0
PaDEL2D nddsPCount of atom-type E-State: -=P=Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssssPCount of atom-type E-State: ->P<Electrotopological State Atom Type descriptor0.0
PaDEL2D nsSHCount of atom-type E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D ndSCount of atom-type E-State: =SElectrotopological State Atom Type descriptor0.0
PaDEL2D nssSCount of atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D naaSCount of atom-type E-State: aSaElectrotopological State Atom Type descriptor0.0
PaDEL2D ndssSCount of atom-type E-State: >S=Electrotopological State Atom Type descriptor0.0
PaDEL2D nddssSCount of atom-type E-State: >S==Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssssSCount of atom-type E-State: >S<<Electrotopological State Atom Type descriptor0.0
PaDEL2D nSmCount of atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptor0.0
PaDEL2D nsGeH3Count of atom-type E-State: -GeH3Electrotopological State Atom Type descriptor0.0
PaDEL2D nssGeH2Count of atom-type E-State: -GeH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssGeHCount of atom-type E-State: >GeH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssGeCount of atom-type E-State: >Ge<Electrotopological State Atom Type descriptor0.0
PaDEL2D nsAsH2Count of atom-type E-State: -AsH2Electrotopological State Atom Type descriptor0.0
PaDEL2D nssAsHCount of atom-type E-State: -AsH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssAsCount of atom-type E-State: >As-Electrotopological State Atom Type descriptor0.0
PaDEL2D ndsssAsCount of atom-type E-State: ->As=Electrotopological State Atom Type descriptor0.0
PaDEL2D nddsAsCount of atom-type E-State: -=As=Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssssAsCount of atom-type E-State: ->As<Electrotopological State Atom Type descriptor0.0
PaDEL2D nsSeHCount of atom-type E-State: -SeHElectrotopological State Atom Type descriptor0.0
PaDEL2D ndSeCount of atom-type E-State: =SeElectrotopological State Atom Type descriptor0.0
PaDEL2D nssSeCount of atom-type E-State: -Se-Electrotopological State Atom Type descriptor0.0
PaDEL2D naaSeCount of atom-type E-State: aSeaElectrotopological State Atom Type descriptor0.0
PaDEL2D ndssSeCount of atom-type E-State: >Se=Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssssSeCount of atom-type E-State: >Se<<Electrotopological State Atom Type descriptor0.0
PaDEL2D nddssSeCount of atom-type E-State: -=Se=-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsBrCount of atom-type E-State: -BrElectrotopological State Atom Type descriptor0.0
PaDEL2D nsSnH3Count of atom-type E-State: -SnH3Electrotopological State Atom Type descriptor0.0
PaDEL2D nssSnH2Count of atom-type E-State: -SnH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssSnHCount of atom-type E-State: >SnH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssSnCount of atom-type E-State: >Sn<Electrotopological State Atom Type descriptor0.0
PaDEL2D nsICount of atom-type E-State: -IElectrotopological State Atom Type descriptor0.0
PaDEL2D nsPbH3Count of atom-type E-State: -PbH3Electrotopological State Atom Type descriptor0.0
PaDEL2D nssPbH2Count of atom-type E-State: -PbH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D nsssPbHCount of atom-type E-State: >PbH-Electrotopological State Atom Type descriptor0.0
PaDEL2D nssssPbCount of atom-type E-State: >Pb<Electrotopological State Atom Type descriptor0.0
PaDEL2D SHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor0.6372
PaDEL2D SwHBdSum of E-States for weak hydrogen bond donorsElectrotopological State Atom Type descriptor0.0
PaDEL2D SHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor123.4923
PaDEL2D SwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor-7.8957
PaDEL2D SHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type descriptor0.0
PaDEL2D SHBint3Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3Electrotopological State Atom Type descriptor3.1232
PaDEL2D SHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type descriptor8.4901
PaDEL2D SHBint5Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5Electrotopological State Atom Type descriptor8.655
PaDEL2D SHBint6Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6Electrotopological State Atom Type descriptor14.9058
PaDEL2D SHBint7Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7Electrotopological State Atom Type descriptor1.9251
PaDEL2D SHBint8Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8Electrotopological State Atom Type descriptor17.4553
PaDEL2D SHBint9Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9Electrotopological State Atom Type descriptor16.9051
PaDEL2D SHBint10Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10Electrotopological State Atom Type descriptor0.0
PaDEL2D SHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.6372
PaDEL2D SHdNHSum of atom-type H E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D SHsSHSum of atom-type H E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D SHsNH2Sum of atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SHssNHSum of atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SHaaNHSum of atom-type H E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D SHsNH3pSum of atom-type H E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D SHssNH2pSum of atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D SHsssNHpSum of atom-type H E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D SHtCHSum of atom-type H E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D SHdCH2Sum of atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor1.5615
PaDEL2D SHaaCHSum of atom-type H E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D SHCHnXSum of atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.0
PaDEL2D SHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor2.7312
PaDEL2D SHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor1.7969
PaDEL2D SHAvinSum of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptor0.0
PaDEL2D SHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor1.5615
PaDEL2D SHmiscSum of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.0
PaDEL2D SsLiSum of atom-type E-State: -LiElectrotopological State Atom Type descriptor0.0
PaDEL2D SssBeSum of atom-type E-State: -Be-Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssBemSum of atom-type E-State: >Be<-2Electrotopological State Atom Type descriptor0.0
PaDEL2D SsBH2Sum of atom-type E-State: -BH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SssBHSum of atom-type E-State: -BH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssBSum of atom-type E-State: -B<Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssBmSum of atom-type E-State: >B<-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptor7.1357
PaDEL2D SdCH2Sum of atom-type E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor-0.4518
PaDEL2D StCHSum of atom-type E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D SdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.7594
PaDEL2D SaaCHSum of atom-type E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptor-1.5137
PaDEL2D SddCSum of atom-type E-State: =C=Electrotopological State Atom Type descriptor0.0
PaDEL2D StsCSum of atom-type E-State: #C-Electrotopological State Atom Type descriptor0.0
PaDEL2D SdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor-4.868
PaDEL2D SaasCSum of atom-type E-State: :C:-Electrotopological State Atom Type descriptor-4.7871
PaDEL2D SaaaCSum of atom-type E-State: ::C:Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptor-2.0168
PaDEL2D SsNH3pSum of atom-type E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D SsNH2Sum of atom-type E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SssNH2pSum of atom-type E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D SdNHSum of atom-type E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D SssNHSum of atom-type E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SaaNHSum of atom-type E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D StNSum of atom-type E-State: #NElectrotopological State Atom Type descriptor0.0
PaDEL2D SsssNHpSum of atom-type E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D SdsNSum of atom-type E-State: =N-Electrotopological State Atom Type descriptor0.0
PaDEL2D SaaNSum of atom-type E-State: :N:Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssNSum of atom-type E-State: >N-Electrotopological State Atom Type descriptor0.0
PaDEL2D SddsNSum of atom-type E-State: -N<<Electrotopological State Atom Type descriptor0.0
PaDEL2D SaasNSum of atom-type E-State: :N:-Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssNpSum of atom-type E-State: >N<+Electrotopological State Atom Type descriptor0.0
PaDEL2D SsOHSum of atom-type E-State: -OHElectrotopological State Atom Type descriptor34.4468
PaDEL2D SdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor67.7522
PaDEL2D SssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor21.2932
PaDEL2D SaaOSum of atom-type E-State: :O:Electrotopological State Atom Type descriptor0.0
PaDEL2D SaOmSum of atom-type E-State: :O-0.5Electrotopological State Atom Type descriptor0.0
PaDEL2D SsOmSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsFSum of atom-type E-State: -FElectrotopological State Atom Type descriptor0.0
PaDEL2D SsSiH3Sum of atom-type E-State: -SiH3Electrotopological State Atom Type descriptor0.0
PaDEL2D SssSiH2Sum of atom-type E-State: -SiH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssSiHSum of atom-type E-State: >SiH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssSiSum of atom-type E-State: >Si<Electrotopological State Atom Type descriptor0.0
PaDEL2D SsPH2Sum of atom-type E-State: -PH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SssPHSum of atom-type E-State: -PH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssPSum of atom-type E-State: >P-Electrotopological State Atom Type descriptor0.0
PaDEL2D SdsssPSum of atom-type E-State: ->P=Electrotopological State Atom Type descriptor0.0
PaDEL2D SddsPSum of atom-type E-State: -=P=Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssssPSum of atom-type E-State: ->P<Electrotopological State Atom Type descriptor0.0
PaDEL2D SsSHSum of atom-type E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D SdSSum of atom-type E-State: =SElectrotopological State Atom Type descriptor0.0
PaDEL2D SssSSum of atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D SaaSSum of atom-type E-State: aSaElectrotopological State Atom Type descriptor0.0
PaDEL2D SdssSSum of atom-type E-State: >S=Electrotopological State Atom Type descriptor0.0
PaDEL2D SddssSSum of atom-type E-State: >S==Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssssSSum of atom-type E-State: >S<<Electrotopological State Atom Type descriptor0.0
PaDEL2D SSmSum of atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptor0.0
PaDEL2D SsGeH3Sum of atom-type E-State: -GeH3Electrotopological State Atom Type descriptor0.0
PaDEL2D SssGeH2Sum of atom-type E-State: -GeH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssGeHSum of atom-type E-State: >GeH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssGeSum of atom-type E-State: >Ge<Electrotopological State Atom Type descriptor0.0
PaDEL2D SsAsH2Sum of atom-type E-State: -AsH2Electrotopological State Atom Type descriptor0.0
PaDEL2D SssAsHSum of atom-type E-State: -AsH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssAsSum of atom-type E-State: >As-Electrotopological State Atom Type descriptor0.0
PaDEL2D SdsssAsSum of atom-type E-State: ->As=Electrotopological State Atom Type descriptor0.0
PaDEL2D SddsAsSum of atom-type E-State: -=As=Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssssAsSum of atom-type E-State: ->As<Electrotopological State Atom Type descriptor0.0
PaDEL2D SsSeHSum of atom-type E-State: -SeHElectrotopological State Atom Type descriptor0.0
PaDEL2D SdSeSum of atom-type E-State: =SeElectrotopological State Atom Type descriptor0.0
PaDEL2D SssSeSum of atom-type E-State: -Se-Electrotopological State Atom Type descriptor0.0
PaDEL2D SaaSeSum of atom-type E-State: aSeaElectrotopological State Atom Type descriptor0.0
PaDEL2D SdssSeSum of atom-type E-State: >Se=Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssssSeSum of atom-type E-State: >Se<<Electrotopological State Atom Type descriptor0.0
PaDEL2D SddssSeSum of atom-type E-State: -=Se=-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsBrSum of atom-type E-State: -BrElectrotopological State Atom Type descriptor0.0
PaDEL2D SsSnH3Sum of atom-type E-State: -SnH3Electrotopological State Atom Type descriptor0.0
PaDEL2D SssSnH2Sum of atom-type E-State: -SnH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssSnHSum of atom-type E-State: >SnH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssSnSum of atom-type E-State: >Sn<Electrotopological State Atom Type descriptor0.0
PaDEL2D SsISum of atom-type E-State: -IElectrotopological State Atom Type descriptor0.0
PaDEL2D SsPbH3Sum of atom-type E-State: -PbH3Electrotopological State Atom Type descriptor0.0
PaDEL2D SssPbH2Sum of atom-type E-State: -PbH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D SsssPbHSum of atom-type E-State: >PbH-Electrotopological State Atom Type descriptor0.0
PaDEL2D SssssPbSum of atom-type E-State: >Pb<Electrotopological State Atom Type descriptor0.0
PaDEL2D minHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.0693
PaDEL2D minwHBdMinimum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.0
PaDEL2D minHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor5.1464
PaDEL2D minwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor-0.8945
PaDEL2D minHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor0.0
PaDEL2D minHBint3Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor1.5224
PaDEL2D minHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor0.9214
PaDEL2D minHBint5Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor0.3803
PaDEL2D minHBint6Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor0.7791
PaDEL2D minHBint7Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor0.9611
PaDEL2D minHBint8Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptor0.3564
PaDEL2D minHBint9Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptor1.4225
PaDEL2D minHBint10Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptor0.0
PaDEL2D minHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.0693
PaDEL2D minHdNHMinimum atom-type H E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D minHsSHMinimum atom-type H E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D minHsNH2Minimum atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minHssNHMinimum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minHaaNHMinimum atom-type H E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D minHsNH3pMinimum atom-type H E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D minHssNH2pMinimum atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D minHsssNHpMinimum atom-type H E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D minHtCHMinimum atom-type H E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D minHdCH2Minimum atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.7798
PaDEL2D minHaaCHMinimum atom-type H E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D minHCHnXMinimum atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.0
PaDEL2D minHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.709
PaDEL2D minHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.7179
PaDEL2D minHAvinMinimum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptor0.0
PaDEL2D minHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.7798
PaDEL2D minHmiscMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.0
PaDEL2D minsLiMinimum atom-type E-State: -LiElectrotopological State Atom Type descriptor0.0
PaDEL2D minssBeMinimum atom-type E-State: -Be-Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssBemMinimum atom-type E-State: >Be<-2Electrotopological State Atom Type descriptor0.0
PaDEL2D minsBH2Minimum atom-type E-State: -BH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minssBHMinimum atom-type E-State: -BH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssBMinimum atom-type E-State: -B<Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssBmMinimum atom-type E-State: >B<-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.1511
PaDEL2D mindCH2Minimum atom-type E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor-0.4518
PaDEL2D mintCHMinimum atom-type E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D mindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor0.8748
PaDEL2D minaaCHMinimum atom-type E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptor-1.5137
PaDEL2D minddCMinimum atom-type E-State: =C=Electrotopological State Atom Type descriptor0.0
PaDEL2D mintsCMinimum atom-type E-State: #C-Electrotopological State Atom Type descriptor0.0
PaDEL2D mindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor-0.8945
PaDEL2D minaasCMinimum atom-type E-State: :C:-Electrotopological State Atom Type descriptor-0.7769
PaDEL2D minaaaCMinimum atom-type E-State: ::C:Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptor-2.0168
PaDEL2D minsNH3pMinimum atom-type E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D minsNH2Minimum atom-type E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minssNH2pMinimum atom-type E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D mindNHMinimum atom-type E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D minssNHMinimum atom-type E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minaaNHMinimum atom-type E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D mintNMinimum atom-type E-State: #NElectrotopological State Atom Type descriptor0.0
PaDEL2D minsssNHpMinimum atom-type E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D mindsNMinimum atom-type E-State: =N-Electrotopological State Atom Type descriptor0.0
PaDEL2D minaaNMinimum atom-type E-State: :N:Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssNMinimum atom-type E-State: >N-Electrotopological State Atom Type descriptor0.0
PaDEL2D minddsNMinimum atom-type E-State: -N<<Electrotopological State Atom Type descriptor0.0
PaDEL2D minaasNMinimum atom-type E-State: :N:-Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssNpMinimum atom-type E-State: >N<+Electrotopological State Atom Type descriptor0.0
PaDEL2D minsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type descriptor11.2488
PaDEL2D mindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor13.3039
PaDEL2D minssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor5.1464
PaDEL2D minaaOMinimum atom-type E-State: :O:Electrotopological State Atom Type descriptor0.0
PaDEL2D minaOmMinimum atom-type E-State: :O-0.5Electrotopological State Atom Type descriptor0.0
PaDEL2D minsOmMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsFMinimum atom-type E-State: -FElectrotopological State Atom Type descriptor0.0
PaDEL2D minsSiH3Minimum atom-type E-State: -SiH3Electrotopological State Atom Type descriptor0.0
PaDEL2D minssSiH2Minimum atom-type E-State: -SiH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssSiHMinimum atom-type E-State: >SiH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssSiMinimum atom-type E-State: >Si<Electrotopological State Atom Type descriptor0.0
PaDEL2D minsPH2Minimum atom-type E-State: -PH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minssPHMinimum atom-type E-State: -PH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssPMinimum atom-type E-State: >P-Electrotopological State Atom Type descriptor0.0
PaDEL2D mindsssPMinimum atom-type E-State: ->P=Electrotopological State Atom Type descriptor0.0
PaDEL2D minddsPMinimum atom-type E-State: -=P=Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssssPMinimum atom-type E-State: ->P<Electrotopological State Atom Type descriptor0.0
PaDEL2D minsSHMinimum atom-type E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D mindSMinimum atom-type E-State: =SElectrotopological State Atom Type descriptor0.0
PaDEL2D minssSMinimum atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D minaaSMinimum atom-type E-State: aSaElectrotopological State Atom Type descriptor0.0
PaDEL2D mindssSMinimum atom-type E-State: >S=Electrotopological State Atom Type descriptor0.0
PaDEL2D minddssSMinimum atom-type E-State: >S==Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssssSMinimum atom-type E-State: >S<<Electrotopological State Atom Type descriptor0.0
PaDEL2D minSmMinimum atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptor0.0
PaDEL2D minsGeH3Minimum atom-type E-State: -GeH3Electrotopological State Atom Type descriptor0.0
PaDEL2D minssGeH2Minimum atom-type E-State: -GeH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssGeHMinimum atom-type E-State: >GeH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssGeMinimum atom-type E-State: >Ge<Electrotopological State Atom Type descriptor0.0
PaDEL2D minsAsH2Minimum atom-type E-State: -AsH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minssAsHMinimum atom-type E-State: -AsH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssAsMinimum atom-type E-State: >As-Electrotopological State Atom Type descriptor0.0
PaDEL2D mindsssAsMinimum atom-type E-State: ->As=Electrotopological State Atom Type descriptor0.0
PaDEL2D minddsAsMinimum atom-type E-State: -=As=Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssssAsMinimum atom-type E-State: ->As<Electrotopological State Atom Type descriptor0.0
PaDEL2D minsSeHMinimum atom-type E-State: -SeHElectrotopological State Atom Type descriptor0.0
PaDEL2D mindSeMinimum atom-type E-State: =SeElectrotopological State Atom Type descriptor0.0
PaDEL2D minssSeMinimum atom-type E-State: -Se-Electrotopological State Atom Type descriptor0.0
PaDEL2D minaaSeMinimum atom-type E-State: aSeaElectrotopological State Atom Type descriptor0.0
PaDEL2D mindssSeMinimum atom-type E-State: >Se=Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssssSeMinimum atom-type E-State: >Se<<Electrotopological State Atom Type descriptor0.0
PaDEL2D minddssSeMinimum atom-type E-State: -=Se=-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsBrMinimum atom-type E-State: -BrElectrotopological State Atom Type descriptor0.0
PaDEL2D minsSnH3Minimum atom-type E-State: -SnH3Electrotopological State Atom Type descriptor0.0
PaDEL2D minssSnH2Minimum atom-type E-State: -SnH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssSnHMinimum atom-type E-State: >SnH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssSnMinimum atom-type E-State: >Sn<Electrotopological State Atom Type descriptor0.0
PaDEL2D minsIMinimum atom-type E-State: -IElectrotopological State Atom Type descriptor0.0
PaDEL2D minsPbH3Minimum atom-type E-State: -PbH3Electrotopological State Atom Type descriptor0.0
PaDEL2D minssPbH2Minimum atom-type E-State: -PbH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D minsssPbHMinimum atom-type E-State: >PbH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssPbMinimum atom-type E-State: >Pb<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.2916
PaDEL2D maxwHBdMaximum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.0
PaDEL2D maxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor13.9195
PaDEL2D maxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor0.8846
PaDEL2D maxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHBint3Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor1.6008
PaDEL2D maxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor3.8811
PaDEL2D maxHBint5Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor4.0459
PaDEL2D maxHBint6Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor3.6772
PaDEL2D maxHBint7Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor0.9641
PaDEL2D maxHBint8Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptor4.0584
PaDEL2D maxHBint9Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptor3.8898
PaDEL2D maxHBint10Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.2916
PaDEL2D maxHdNHMaximum atom-type H E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxHsSHMaximum atom-type H E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxHsNH2Maximum atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHssNHMaximum atom-type H E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHaaNHMaximum atom-type H E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHsNH3pMaximum atom-type H E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHssNH2pMaximum atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHsssNHpMaximum atom-type H E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHtCHMaximum atom-type H E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxHdCH2Maximum atom-type H E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.7816
PaDEL2D maxHaaCHMaximum atom-type H E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHCHnXMaximum atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.0
PaDEL2D maxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor1.079
PaDEL2D maxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor1.079
PaDEL2D maxHAvinMaximum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptor0.0
PaDEL2D maxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.7816
PaDEL2D maxHmiscMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.0
PaDEL2D maxsLiMaximum atom-type E-State: -LiElectrotopological State Atom Type descriptor0.0
PaDEL2D maxssBeMaximum atom-type E-State: -Be-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssBemMaximum atom-type E-State: >Be<-2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsBH2Maximum atom-type E-State: -BH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssBHMaximum atom-type E-State: -BH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssBMaximum atom-type E-State: -B<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssBmMaximum atom-type E-State: >B<-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.3103
PaDEL2D maxdCH2Maximum atom-type E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxtCHMaximum atom-type E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor0.8846
PaDEL2D maxaaCHMaximum atom-type E-State: :CH:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssCHMaximum atom-type E-State: >CH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxddCMaximum atom-type E-State: =C=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxtsCMaximum atom-type E-State: #C-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaasCMaximum atom-type E-State: :C:-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaaaCMaximum atom-type E-State: ::C:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssCMaximum atom-type E-State: >C<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsNH3pMaximum atom-type E-State: -NH3+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsNH2Maximum atom-type E-State: -NH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssNH2pMaximum atom-type E-State: -NH2-+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxdNHMaximum atom-type E-State: =NHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxssNHMaximum atom-type E-State: -NH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaaNHMaximum atom-type E-State: :NH:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxtNMaximum atom-type E-State: #NElectrotopological State Atom Type descriptor0.0
PaDEL2D maxsssNHpMaximum atom-type E-State: >NH-+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxdsNMaximum atom-type E-State: =N-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaaNMaximum atom-type E-State: :N:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssNMaximum atom-type E-State: >N-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxddsNMaximum atom-type E-State: -N<<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaasNMaximum atom-type E-State: :N:-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssNpMaximum atom-type E-State: >N<+Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type descriptor11.8691
PaDEL2D maxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor13.9195
PaDEL2D maxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor5.5078
PaDEL2D maxaaOMaximum atom-type E-State: :O:Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaOmMaximum atom-type E-State: :O-0.5Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsOmMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsFMaximum atom-type E-State: -FElectrotopological State Atom Type descriptor0.0
PaDEL2D maxsSiH3Maximum atom-type E-State: -SiH3Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssSiH2Maximum atom-type E-State: -SiH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssSiHMaximum atom-type E-State: >SiH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssSiMaximum atom-type E-State: >Si<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsPH2Maximum atom-type E-State: -PH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssPHMaximum atom-type E-State: -PH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssPMaximum atom-type E-State: >P-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxdsssPMaximum atom-type E-State: ->P=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxddsPMaximum atom-type E-State: -=P=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssssPMaximum atom-type E-State: ->P<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsSHMaximum atom-type E-State: -SHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxdSMaximum atom-type E-State: =SElectrotopological State Atom Type descriptor0.0
PaDEL2D maxssSMaximum atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaaSMaximum atom-type E-State: aSaElectrotopological State Atom Type descriptor0.0
PaDEL2D maxdssSMaximum atom-type E-State: >S=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxddssSMaximum atom-type E-State: >S==Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssssSMaximum atom-type E-State: >S<<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxSmMaximum atom-type E-State: -S-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptor0.0
PaDEL2D maxsGeH3Maximum atom-type E-State: -GeH3Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssGeH2Maximum atom-type E-State: -GeH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssGeHMaximum atom-type E-State: >GeH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssGeMaximum atom-type E-State: >Ge<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsAsH2Maximum atom-type E-State: -AsH2Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssAsHMaximum atom-type E-State: -AsH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssAsMaximum atom-type E-State: >As-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxdsssAsMaximum atom-type E-State: ->As=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxddsAsMaximum atom-type E-State: -=As=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssssAsMaximum atom-type E-State: ->As<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsSeHMaximum atom-type E-State: -SeHElectrotopological State Atom Type descriptor0.0
PaDEL2D maxdSeMaximum atom-type E-State: =SeElectrotopological State Atom Type descriptor0.0
PaDEL2D maxssSeMaximum atom-type E-State: -Se-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxaaSeMaximum atom-type E-State: aSeaElectrotopological State Atom Type descriptor0.0
PaDEL2D maxdssSeMaximum atom-type E-State: >Se=Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssssSeMaximum atom-type E-State: >Se<<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxddssSeMaximum atom-type E-State: -=Se=-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsBrMaximum atom-type E-State: -BrElectrotopological State Atom Type descriptor0.0
PaDEL2D maxsSnH3Maximum atom-type E-State: -SnH3Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssSnH2Maximum atom-type E-State: -SnH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssSnHMaximum atom-type E-State: >SnH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssSnMaximum atom-type E-State: >Sn<Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsIMaximum atom-type E-State: -IElectrotopological State Atom Type descriptor0.0
PaDEL2D maxsPbH3Maximum atom-type E-State: -PbH3Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssPbH2Maximum atom-type E-State: -PbH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxsssPbHMaximum atom-type E-State: >PbH-Electrotopological State Atom Type descriptor0.0
PaDEL2D maxssssPbMaximum atom-type E-State: >Pb<Electrotopological State Atom Type descriptor0.0
PaDEL2D sumISum of the intrinsic state values IElectrotopological State Atom Type descriptor118.75
PaDEL2D meanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.8274
PaDEL2D hmaxMaximum H E-StateElectrotopological State Atom Type descriptor1.079
PaDEL2D gmaxMaximum E-StateElectrotopological State Atom Type descriptor13.9195
PaDEL2D hminMinimum H E-StateElectrotopological State Atom Type descriptor-0.2014
PaDEL2D gminMinimum E-StateElectrotopological State Atom Type descriptor-2.0168
PaDEL2D LipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor1.949
PaDEL2D MAXDNMaximum negative intrinsic state di€fference in the molecule (related to the nucleophilicity of the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor3.2668
PaDEL2D MAXDPMaximum positive intrinsic state di€fference in the molecule (related to the electrophilicity of the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor6.9195
PaDEL2D DELSSum of all atoms intrinsic state differences (measure of total charge transfer in the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor112.9846
PaDEL2D MAXDN2Maximum negative intrinsic state di€fference in the molecule (related to the nucleophilicity of the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor3.2668
PaDEL2D MAXDP2Maximum positive intrinsic state di€fference in the molecule (related to the electrophilicity of the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor6.9195
PaDEL2D DELS2Sum of all atoms intrinsic state differences (measure of total charge transfer in the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor112.9846
PaDEL2D ETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor19.0
PaDEL2D ETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.4524
PaDEL2D ETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptor0.0
PaDEL2D ETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.0476
PaDEL2D ETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.6824
PaDEL2D ETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.919
PaDEL2D ETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.4424
PaDEL2D ETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.6095
PaDEL2D ETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.8778
PaDEL2D ETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.24
PaDEL2D ETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.0728
PaDEL2D ETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.1672
PaDEL2D ETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.0413
PaDEL2D ETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.4922
PaDEL2D ETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.2221
PaDEL2D ETA_dPsi_BA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.0
PaDEL2D ETA_Shape_PShape index PExtended Topochemical Atom descriptor0.2982
PaDEL2D ETA_Shape_YShape index YExtended Topochemical Atom descriptor0.5263
PaDEL2D ETA_Shape_XShape index XExtended Topochemical Atom descriptor0.0263
PaDEL2D ETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor51.5
PaDEL2D ETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.2262
PaDEL2D ETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor27.0
PaDEL2D ETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.6429
PaDEL2D ETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor24.5
PaDEL2D ETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.5833
PaDEL2D ETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-2.5
PaDEL2D ETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.0595
PaDEL2D ETA_Beta_ns_dA measure of lone electrons entering into resonanceExtended Topochemical Atom descriptor2.0
PaDEL2D ETA_BetaP_ns_dA measure of lone electrons entering into resonance relative to molecular sizeExtended Topochemical Atom descriptor0.0476
PaDEL2D ETA_EtaComposite index EtaExtended Topochemical Atom descriptor50.1564
PaDEL2D ETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor1.1942
PaDEL2D ETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor112.7196
PaDEL2D ETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor62.5632
PaDEL2D ETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor1.4896
PaDEL2D ETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor9.1528
PaDEL2D ETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.2179
PaDEL2D ETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor19.7636
PaDEL2D ETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor10.6107
PaDEL2D ETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.2526
PaDEL2D ETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor1.1504
PaDEL2D ETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.0274
PaDEL2D ETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor1.5804
PaDEL2D ETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.0376
PaDEL2D FMFComplexity of a moleculeFMF descriptor0.3382
PaDEL2D fragCComplexity of a systemPaDEL Fragment Complexity descriptor394.12
PaDEL2D nHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor8
PaDEL2D nHBAcc2Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge <= 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4; any fluorine)PaDEL HBond Acceptor Count descriptor12
PaDEL2D nHBAcc3Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge <= 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4, or a nitrogen in an amide bond; any fluorine)PaDEL HBond Acceptor Count descriptor12
PaDEL2D nHBAcc_LipinskiNumber of hydrogen bond acceptors (using Lipinski's definition: any nitrogen; any oxygen)PaDEL HBond Acceptor Count descriptor12
PaDEL2D nHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor3
PaDEL2D nHBDon_LipinskiNumber of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor)PaDEL HBond Donor Count descriptor3
PaDEL2D HybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.3
PaDEL2D IC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.4928
PaDEL2D IC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor3.6446
PaDEL2D IC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor4.6385
PaDEL2D IC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor4.815
PaDEL2D IC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor5.0797
PaDEL2D IC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor5.1973
PaDEL2D TIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor101.5098
PaDEL2D TIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor247.8345
PaDEL2D TIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor315.4181
PaDEL2D TIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor327.4181
PaDEL2D TIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor345.4181
PaDEL2D TIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor353.4181
PaDEL2D SIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.2452
PaDEL2D SIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.5987
PaDEL2D SIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.762
PaDEL2D SIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.791
PaDEL2D SIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.8344
PaDEL2D SIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.8538
PaDEL2D CIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor4.5947
PaDEL2D CIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor2.4428
PaDEL2D CIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.449
PaDEL2D CIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor1.2725
PaDEL2D CIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor1.0078
PaDEL2D CIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.8901
PaDEL2D BIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.2326
PaDEL2D BIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.5679
PaDEL2D BIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.7227
PaDEL2D BIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.7502
PaDEL2D BIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.7915
PaDEL2D BIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.8098
PaDEL2D MIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor13.8482
PaDEL2D MIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor37.1749
PaDEL2D MIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor43.0074
PaDEL2D MIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor45.3601
PaDEL2D MIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor46.7142
PaDEL2D MIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor48.2435
PaDEL2D ZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor149.9353
PaDEL2D ZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor70.8148
PaDEL2D ZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor50.1045
PaDEL2D ZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor43.5767
PaDEL2D ZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor39.5814
PaDEL2D ZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor36.4557
PaDEL2D Kier1First kappa shape index KappaShape Indices descriptor33.3658
PaDEL2D Kier2Second kappa shape index KappaShape Indices descriptor12.31
PaDEL2D Kier3Third kappa (κ) shape index KappaShape Indices descriptor5.0645
PaDEL2D nAtomLCNumber of atoms in the largest chainLargest Chain descriptor2
PaDEL2D nAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor30
PaDEL2D nAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain descriptor0
PaDEL2D MLogPMannhold LogPMannhold LogP descriptor3.44
PaDEL2D McGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor3.938
PaDEL2D MDEC_11Molecular distance edge between all primary carbonsMDE descriptor1.8578
PaDEL2D MDEC_12Molecular distance edge between all primary and secondary carbonsMDE descriptor2.9591
PaDEL2D MDEC_13Molecular distance edge between all primary and tertiary carbonsMDE descriptor22.3938
PaDEL2D MDEC_14Molecular distance edge between all primary and quaternary carbons MDE descriptor1.4609
PaDEL2D MDEC_22Molecular distance edge between all secondary carbons MDE descriptor0.4149
PaDEL2D MDEC_23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor15.0494
PaDEL2D MDEC_24Molecular distance edge between all secondary and quaternary carbons MDE descriptor0.8198
PaDEL2D MDEC_33Molecular distance edge between all tertiary carbonsMDE descriptor57.8713
PaDEL2D MDEC_34Molecular distance edge between all tertiary and quaternary carbons MDE descriptor5.5541
PaDEL2D MDEC_44Molecular distance edge between all quaternary carbons MDE descriptor0.0
PaDEL2D MDEO_11Molecular distance edge between all primary oxygens MDE descriptor4.1497
PaDEL2D MDEO_12Molecular distance edge between all primary and secondary oxygens MDE descriptor5.2369
PaDEL2D MDEO_22Molecular distance edge between all secondary oxygens MDE descriptor0.7862
PaDEL2D MDEN_11Molecular distance edge between all primary nitrogensMDE descriptor0.0
PaDEL2D MDEN_12Molecular distance edge between all primary and secondary nitrogens MDE descriptor0.0
PaDEL2D MDEN_13Molecular distance edge between all primary and tertiary niroqens MDE descriptor0.0
PaDEL2D MDEN_22Molecular distance edge between all secondary nitroqens MDE descriptor0.0
PaDEL2D MDEN_23Molecular distance edge between all secondary and tertiary nitrogens MDE descriptor0.0
PaDEL2D MDEN_33Molecular distance edge between all tertiary nitrogensMDE descriptor0.0
PaDEL2D MLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor-0.135
PaDEL2D MLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor2.354
PaDEL2D MLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor2.287
PaDEL2D MLFER_SCombined dipolarity/polarizabilityMLFER descriptor4.836
PaDEL2D MLFER_EExcessive molar refractionMLFER descriptor3.592
PaDEL2D MLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor21.644
PaDEL2D MPC2Molecular path count of order 2Path Count descriptor73.0
PaDEL2D MPC3Molecular path count of order 3Path Count descriptor111.0
PaDEL2D MPC4Molecular path count of order 4Path Count descriptor170.0
PaDEL2D MPC5Molecular path count of order 5Path Count descriptor249.0
PaDEL2D MPC6Molecular path count of order 6Path Count descriptor346.0
PaDEL2D MPC7Molecular path count of order 7Path Count descriptor458.0
PaDEL2D MPC8Molecular path count of order 8Path Count descriptor591.0
PaDEL2D MPC9Molecular path count of order 9Path Count descriptor701.0
PaDEL2D MPC10Molecular path count of order 10Path Count descriptor793.0
PaDEL2D TPCTotal path count (up to order 10)Path Count descriptor3580.0
PaDEL2D piPC1Conventional bond order ID number of order 1 (ln(1+x)Path Count descriptor4.1026
PaDEL2D piPC2Conventional bond order ID number of order 2 (ln(1+x)Path Count descriptor4.7875
PaDEL2D piPC3Conventional bond order ID number of order 3 (ln(1+x)Path Count descriptor5.4992
PaDEL2D piPC4Conventional bond order ID number of order 4 (ln(1+x)Path Count descriptor6.2081
PaDEL2D piPC5Conventional bond order ID number of order 5 (ln(1+x)Path Count descriptor6.9126
PaDEL2D piPC6Conventional bond order ID number of order 6 (ln(1+x)Path Count descriptor7.4989
PaDEL2D piPC7Conventional bond order ID number of order 7 (ln(1+x)Path Count descriptor8.0614
PaDEL2D piPC8Conventional bond order ID number of order 8 (ln(1+x)Path Count descriptor8.5815
PaDEL2D piPC9Conventional bond order ID number of order 9 (ln(1+x)Path Count descriptor9.0318
PaDEL2D piPC10Conventional bond order ID number of order 10 (ln(1+x)Path Count descriptor9.4303
PaDEL2D TpiPCTotal conventional bond order (up to order 10) (ln(1+x))Path Count descriptor10.4071
PaDEL2D R_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor9.2435
PaDEL2D PetitjeanNumberPetitjean numberPetitjean Number descriptor0.4545
PaDEL2D nRingNumber of ringsRing Count descriptor5.0
PaDEL2D n3RingNumber of 3-membered ringsRing Count descriptor0.0
PaDEL2D n4RingNumber of 4-membered ringsRing Count descriptor0.0
PaDEL2D n5RingNumber of 5-membered ringsRing Count descriptor0.0
PaDEL2D n6RingNumber of 6-membered ringsRing Count descriptor4.0
PaDEL2D n7RingNumber of 7-membered ringsRing Count descriptor1.0
PaDEL2D n8RingNumber of 8-membered ringsRing Count descriptor0.0
PaDEL2D n9RingNumber of 9-membered ringsRing Count descriptor0.0
PaDEL2D n10RingNumber of 10-membered ringsRing Count descriptor0.0
PaDEL2D n11RingNumber of 11-membered ringsRing Count descriptor0.0
PaDEL2D n12RingNumber of 12-membered ringsRing Count descriptor0.0
PaDEL2D nG12RingNumber of >12-membered ringsRing Count descriptor0.0
PaDEL2D nFRingNumber of fused ringsRing Count descriptor10.0
PaDEL2D nF4RingNumber of 4-membered fused ringsRing Count descriptor0.0
PaDEL2D nF5RingNumber of 5-membered fused ringsRing Count descriptor0.0
PaDEL2D nF6RingNumber of 6-membered fused ringsRing Count descriptor0.0
PaDEL2D nF7RingNumber of 7-membered fused ringsRing Count descriptor0.0
PaDEL2D nF8RingNumber of 8-membered fused ringsRing Count descriptor0.0
PaDEL2D nF9RingNumber of 9-membered fused ringsRing Count descriptor0.0
PaDEL2D nF10RingNumber of 10-membered fused ringsRing Count descriptor2.0
PaDEL2D nF11RingNumber of 11-membered fused ringsRing Count descriptor2.0
PaDEL2D nF12RingNumber of 12-membered fused ringsRing Count descriptor0.0
PaDEL2D nFG12RingNumber of >12-membered fused ringsRing Count descriptor6.0
PaDEL2D nTRingNumber of rings (includes counts from fused rings)Ring Count descriptor15.0
PaDEL2D nT4RingNumber of 4-membered rings (includes counts from fused rings)Ring Count descriptor0.0
PaDEL2D nT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count descriptor0.0
PaDEL2D nT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor4.0
PaDEL2D nT7RingNumber of 7-membered rings (includes counts from fused rings)Ring Count descriptor1.0
PaDEL2D nT8RingNumber of 8-membered rings (includes counts from fused rings)Ring Count descriptor0.0
PaDEL2D nT9RingNumber of 9-membered rings (includes counts from fused rings)Ring Count descriptor0.0
PaDEL2D nT10RingNumber of 10-membered rings (includes counts from fused rings)Ring Count descriptor2.0
PaDEL2D nT11RingNumber of 11-membered rings (includes counts from fused rings)Ring Count descriptor2.0
PaDEL2D nT12RingNumber of 12-membered rings (includes counts from fused rings)Ring Count descriptor0.0
PaDEL2D nTG12RingNumber of >12-membered rings (includes counts from fused rings)Ring Count descriptor6.0
PaDEL2D nHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n3HeteroRingNumber of 3-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n4HeteroRingNumber of 4-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n5HeteroRingNumber of 5-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n6HeteroRingNumber of 6-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n7HeteroRingNumber of 7-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n8HeteroRingNumber of 8-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n9HeteroRingNumber of 9-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n10HeteroRingNumber of 10-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n11HeteroRingNumber of 11-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D n12HeteroRingNumber of 12-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nG12HeteroRingNumber of >12-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nFHeteroRingNumber of fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF4HeteroRingNumber of 4-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF5HeteroRingNumber of 5-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF6HeteroRingNumber of 6-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF7HeteroRingNumber of 7-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF8HeteroRingNumber of 8-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF9HeteroRingNumber of 9-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF10HeteroRingNumber of 10-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF11HeteroRingNumber of 11-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nF12HeteroRingNumber of 12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nFG12HeteroRingNumber of >12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nTHeteroRingNumber of rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT4HeteroRingNumber of 4-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT5HeteroRingNumber of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT6HeteroRingNumber of 6-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT7HeteroRingNumber of 7-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT8HeteroRingNumber of 8-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT9HeteroRingNumber of 9-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT10HeteroRingNumber of 10-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT11HeteroRingNumber of 11-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nT12HeteroRingNumber of 12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nTG12HeteroRingNumber of >12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor0.0
PaDEL2D nRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor5.0
PaDEL2D RotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.1087
PaDEL2D nRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor14.0
PaDEL2D RotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.3043
PaDEL2D LipinskiFailuresNumber failures of the Lipinski's Rule Of 5Rule Of Five descriptor0
PaDEL2D topoRadiusTopological radius (minimum atom eccentricity)Topological descriptor6.0
PaDEL2D topoDiameterTopological diameter (maximum atom eccentricity)Topological descriptor11.0
PaDEL2D topoShapePetitjean topological shape index Topological descriptor0.8333
PaDEL2D GGI1Topological charge index of order 1Topological Charge descriptor9.5
PaDEL2D GGI2Topological charge index of order 2Topological Charge descriptor6.2222
PaDEL2D GGI3Topological charge index of order 3Topological Charge descriptor6.0
PaDEL2D GGI4Topological charge index of order 4Topological Charge descriptor6.2294
PaDEL2D GGI5Topological charge index of order 5Topological Charge descriptor4.2264
PaDEL2D GGI6Topological charge index of order 6Topological Charge descriptor3.1637
PaDEL2D GGI7Topological charge index of order 7Topological Charge descriptor2.5097
PaDEL2D GGI8Topological charge index of order 8Topological Charge descriptor1.4636
PaDEL2D GGI9Topological charge index of order 9Topological Charge descriptor0.3875
PaDEL2D GGI10Topological charge index of order 10Topological Charge descriptor0.0412
PaDEL2D JGI1Mean topological charge index of order 1Topological Charge descriptor0.2065
PaDEL2D JGI2Mean topological charge index of order 2Topological Charge descriptor0.0852
PaDEL2D JGI3Mean topological charge index of order 3Topological Charge descriptor0.0606
PaDEL2D JGI4Mean topological charge index of order 4Topological Charge descriptor0.0532
PaDEL2D JGI5Mean topological charge index of order 5Topological Charge descriptor0.0344
PaDEL2D JGI6Mean topological charge index of order 6Topological Charge descriptor0.0249
PaDEL2D JGI7Mean topological charge index of order 7Topological Charge descriptor0.0215
PaDEL2D JGI8Mean topological charge index of order 8Topological Charge descriptor0.0152
PaDEL2D JGI9Mean topological charge index of order 9Topological Charge descriptor0.0078
PaDEL2D JGI10Mean topological charge index of order 10Topological Charge descriptor0.0034
PaDEL2D JGTGlobal topological charge indexTopological Charge descriptor0.5128
PaDEL2D SpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor221.021
PaDEL2D SpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor285.5143
PaDEL2D SpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor442.0421
PaDEL2D SpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor10.5248
PaDEL2D EE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor221.021
PaDEL2D VE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.0426
PaDEL2D VE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.001
PaDEL2D VE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-13.2575
PaDEL2D VR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor528.2415
PaDEL2D VR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor12.5772
PaDEL2D VR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor26.3321
PaDEL2D TopoPSATopological polar surface areaTPSA descriptor182.96
PaDEL2D VABCVan der Waals volume calculated using the method proposed in [Zhao, Yuan H. and Abraham, Michael H. and Zissimos, Andreas M., Fast Calculation of van der Waals Volume as a Sum of Atomic and Bond Contributions and Its Application to Drug Compounds, The Journal of Organic Chemistry, 2003, 68:7368-7373]VABC descriptor515.0625
PaDEL2D VAdjMatVertex adjacency information (magnitude)VAdjMa descriptor6.3923
PaDEL2D MWC2Molecular walk count of order 2 (ln(1+x)WalkCount descriptor5.4765
PaDEL2D MWC3Molecular walk count of order 3 (ln(1+x)WalkCount descriptor6.4085
PaDEL2D MWC4Molecular walk count of order 4 (ln(1+x)WalkCount descriptor7.3809
PaDEL2D MWC5Molecular walk count of order 5 (ln(1+x)WalkCount descriptor8.3397
PaDEL2D MWC6Molecular walk count of order 6 (ln(1+x)WalkCount descriptor9.3205
PaDEL2D MWC7Molecular walk count of order 7 (ln(1+x)WalkCount descriptor10.2899
PaDEL2D MWC8Molecular walk count of order 8 (ln(1+x)WalkCount descriptor11.274
PaDEL2D MWC9Molecular walk count of order 9 (ln(1+x)WalkCount descriptor12.2483
PaDEL2D MWC10Molecular walk count of order 10 (ln(1+x)WalkCount descriptor13.2336
PaDEL2D TWCTotal walk count (up to order 10)WalkCount descriptor171.9721
PaDEL2D SRW2Self-returning walk count of order 2 (ln(1+x)WalkCount descriptor4.5326
PaDEL2D SRW3Self-returning walk count of order 3 (ln(1+x)WalkCount descriptor0.0
PaDEL2D SRW4Self-returning walk count of order 4 (ln(1+x)WalkCount descriptor5.9532
PaDEL2D SRW5Self-returning walk count of order 5 (ln(1+x)WalkCount descriptor0.0
PaDEL2D SRW6Self-returning walk count of order 6 (ln(1+x)WalkCount descriptor7.5863
PaDEL2D SRW7Self-returning walk count of order 7 (ln(1+x)WalkCount descriptor2.7081
PaDEL2D SRW8Self-returning walk count of order 8 (ln(1+x)WalkCount descriptor9.3273
PaDEL2D SRW9Self-returning walk count of order 9 (ln(1+x)WalkCount descriptor5.5334
PaDEL2D SRW10Self-returning walk count of order 10 (ln(1+x)WalkCount descriptor11.1294
PaDEL2D TSRWTotal self-return walk count (up to order 10) (ln(1+x))WalkCount descriptor11.3161
PaDEL2D MWMolecular weightPaDEL Weight descriptor578.1424
PaDEL2D AMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor8.5021
PaDEL2D WTPT_1Molecular IDPaDEL Weighted Path descriptor85.0493
PaDEL2D WTPT_2Molecular ID / number of atomsPaDEL Weighted Path descriptor2.025
PaDEL2D WTPT_3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor31.7029
PaDEL2D WTPT_4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor31.7029
PaDEL2D WTPT_5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor0.0
PaDEL2D WPATHWeiner path number Wiener Numbers descriptor4502.0
PaDEL2D WPOLWeiner polarity number Wiener Numbers descriptor99.0
PaDEL2D XLogPXLogPXLogP descriptor-0.715
PaDEL2D ZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor238.0
PaDEL3D TDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.2934
PaDEL3D TDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.2574
PaDEL3D TDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.1965
PaDEL3D TDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.9937
PaDEL3D TDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.8164
PaDEL3D TDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.6234
PaDEL3D TDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor6.452
PaDEL3D TDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor7.0571
PaDEL3D TDB9u3D topological distance based autocorrelation - lag 9 / unweightedAuto correlation 3D descriptor7.8938
PaDEL3D TDB10u3D topological distance based autocorrelation - lag 10 / unweightedAuto correlation 3D descriptor8.4892
PaDEL3D TDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor149.5087
PaDEL3D TDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor238.8323
PaDEL3D TDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor358.5233
PaDEL3D TDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor412.1171
PaDEL3D TDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor463.6347
PaDEL3D TDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor486.4297
PaDEL3D TDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor533.09
PaDEL3D TDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor489.6579
PaDEL3D TDB9m3D topological distance based autocorrelation - lag 9 / weighted by massAuto correlation 3D descriptor408.037
PaDEL3D TDB10m3D topological distance based autocorrelation - lag 10 / weighted by massAuto correlation 3D descriptor175.6427
PaDEL3D TDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor390.0562
PaDEL3D TDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor617.1588
PaDEL3D TDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor907.0238
PaDEL3D TDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor1025.5017
PaDEL3D TDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor1159.6507
PaDEL3D TDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor1223.6312
PaDEL3D TDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor1343.1723
PaDEL3D TDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor1159.6613
PaDEL3D TDB9v3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumesAuto correlation 3D descriptor1142.6027
PaDEL3D TDB10v3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumesAuto correlation 3D descriptor872.9524
PaDEL3D TDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor10.4268
PaDEL3D TDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor18.2394
PaDEL3D TDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor26.3858
PaDEL3D TDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor32.4211
PaDEL3D TDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor39.9066
PaDEL3D TDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor45.8326
PaDEL3D TDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor53.9743
PaDEL3D TDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor58.0271
PaDEL3D TDB9e3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor66.1879
PaDEL3D TDB10e3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor67.3581
PaDEL3D TDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.4984
PaDEL3D TDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor3.9363
PaDEL3D TDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor5.7592
PaDEL3D TDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor6.5711
PaDEL3D TDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor7.4875
PaDEL3D TDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor7.9905
PaDEL3D TDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor8.7641
PaDEL3D TDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor7.7854
PaDEL3D TDB9p3D topological distance based autocorrelation - lag 9 / weighted by polarizabilitiesAuto correlation 3D descriptor8.0163
PaDEL3D TDB10p3D topological distance based autocorrelation - lag 10 / weighted by polarizabilitiesAuto correlation 3D descriptor7.2263
PaDEL3D TDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor183.4782
PaDEL3D TDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor335.5122
PaDEL3D TDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor464.9819
PaDEL3D TDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor592.9454
PaDEL3D TDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor724.3213
PaDEL3D TDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor867.466
PaDEL3D TDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor995.2913
PaDEL3D TDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1143.8513
PaDEL3D TDB9i3D topological distance based autocorrelation - lag 9 / weighted by first ionization potentialAuto correlation 3D descriptor1299.122
PaDEL3D TDB10i3D topological distance based autocorrelation - lag 10 / weighted by first ionization potentialAuto correlation 3D descriptor1432.7625
PaDEL3D TDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor5.093
PaDEL3D TDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor8.7518
PaDEL3D TDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor14.8312
PaDEL3D TDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor18.4832
PaDEL3D TDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor24.8309
PaDEL3D TDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor25.442
PaDEL3D TDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor32.9115
PaDEL3D TDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor38.2649
PaDEL3D TDB9s3D topological distance based autocorrelation - lag 9 / weighted by I-stateAuto correlation 3D descriptor41.0987
PaDEL3D TDB10s3D topological distance based autocorrelation - lag 10 / weighted by I-stateAuto correlation 3D descriptor28.6157
PaDEL3D TDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.5758
PaDEL3D TDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.923
PaDEL3D TDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.3664
PaDEL3D TDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor1.5822
PaDEL3D TDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.8403
PaDEL3D TDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor1.9805
PaDEL3D TDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor2.2509
PaDEL3D TDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor2.0701
PaDEL3D TDB9r3D topological distance based autocorrelation - lag 9 / weighted by covalent radiusAuto correlation 3D descriptor2.166
PaDEL3D TDB10r3D topological distance based autocorrelation - lag 10 / weighted by covalent radiusAuto correlation 3D descriptor1.8654
PaDEL3D PPSA_1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor600.2309
PaDEL3D PPSA_2Partial positive surface area * total positive charge on the molecule CPSA descriptor2386.3354
PaDEL3D PPSA_3Charge weighted partial positive surface areaCPSA descriptor44.1529
PaDEL3D PNSA_1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor250.2244
PaDEL3D PNSA_2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-994.816
PaDEL3D PNSA_3Charge weighted partial negative surface areaCPSA descriptor-76.8509
PaDEL3D DPSA_1Difference of PPSA-1 and PNSA-1CPSA descriptor350.0065
PaDEL3D DPSA_2Difference of FPSA-2 and PNSA-2CPSA descriptor3381.1514
PaDEL3D DPSA_3Difference of PPSA-3 and PNSA-3CPSA descriptor121.0038
PaDEL3D FPSA_1PPSA-1 / total molecular surface areaCPSA descriptor0.7058
PaDEL3D FPSA_2PPSA-2 / total molecular surface areaCPSA descriptor2.806
PaDEL3D FPSA_3PPSA-3 / total molecular surface areaCPSA descriptor0.0519
PaDEL3D FNSA_1PNSA-1 / total molecular surface areaCPSA descriptor0.2942
PaDEL3D FNSA_2PNSA-2 / total molecular surface areaCPSA descriptor-1.1697
PaDEL3D FNSA_3PNSA-3 / total molecular surface areaCPSA descriptor-0.0904
PaDEL3D WPSA_1PPSA-1 * total molecular surface area / 1000CPSA descriptor510.4696
PaDEL3D WPSA_2PPSA-2 * total molecular surface area /1000CPSA descriptor2029.4716
PaDEL3D WPSA_3PPSA-3 * total molecular surface area / 1000CPSA descriptor37.5501
PaDEL3D WNSA_1PNSA-1 * total molecular surface area /1000CPSA descriptor212.8047
PaDEL3D WNSA_2PNSA-2 * total molecular surface area / 1000CPSA descriptor-846.0466
PaDEL3D WNSA_3PNSA-3 * total molecular surface area / 1000CPSA descriptor-65.3583
PaDEL3D RPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.0549
PaDEL3D RNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.0977
PaDEL3D RPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor0.4868
PaDEL3D RNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor2.1648
PaDEL3D THSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor546.1311
PaDEL3D TPSASum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSA descriptor304.3242
PaDEL3D RHSATHSA / total molecular surface area CPSA descriptor0.6422
PaDEL3D RPSATPSA / total molecular surface area CPSA descriptor0.3578
PaDEL3D GRAV_1Gravitational index of heavy atoms Gravitational Index descriptor3783.5019
PaDEL3D GRAV_2Square root of gravitational index of heavy atoms Gravitational Index descriptor61.5102
PaDEL3D GRAV_3Cube root of gravitational index of heavy atoms Gravitational Index descriptor15.5823
PaDEL3D GRAVH_1Gravitational index - hydrogens included Gravitational Index descriptor4065.0892
PaDEL3D GRAVH_2Square root of hydrogen-included gravitational index Gravitational Index descriptor63.7581
PaDEL3D GRAVH_3Cube root of hydrogen-included gravitational index Gravitational Index descriptor15.9596
PaDEL3D GRAV_4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor11191.0292
PaDEL3D GRAV_5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor105.7877
PaDEL3D GRAV_6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor22.3678
PaDEL3D LOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.1083
PaDEL3D LOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.0872
PaDEL3D MOMI_XMoment of inertia along X axis Moment Of Inertia descriptor7893.3371
PaDEL3D MOMI_YMoment of inertia along Y axis Moment Of Inertia descriptor5594.6887
PaDEL3D MOMI_ZMoment of inertia along Z axis Moment Of Inertia descriptor5020.7152
PaDEL3D MOMI_XYX/Y Moment Of Inertia descriptor1.4109
PaDEL3D MOMI_XZX/Z Moment Of Inertia descriptor1.5722
PaDEL3D MOMI_YZY/Z Moment Of Inertia descriptor1.1143
PaDEL3D MOMI_RRadius of gyration Moment Of Inertia descriptor8.1109
PaDEL3D geomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor6.7272
PaDEL3D geomDiameterGeometrical diameter (maximum geometric eccentricity)PaDEL Petitjean Shape Index descriptor11.4069
PaDEL3D geomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.6956
PaDEL3D RDF10uRadial distribution function - 010 / unweightedRDF descriptor12.2507
PaDEL3D RDF15uRadial distribution function - 015 / unweightedRDF descriptor23.9317
PaDEL3D RDF20uRadial distribution function - 020 / unweightedRDF descriptor13.0595
PaDEL3D RDF25uRadial distribution function - 025 / unweightedRDF descriptor61.3746
PaDEL3D RDF30uRadial distribution function - 030 / unweightedRDF descriptor26.7759
PaDEL3D RDF35uRadial distribution function - 035 / unweightedRDF descriptor42.9192
PaDEL3D RDF40uRadial distribution function - 040 / unweightedRDF descriptor43.8859
PaDEL3D RDF45uRadial distribution function - 045 / unweightedRDF descriptor52.4739
PaDEL3D RDF50uRadial distribution function - 050 / unweightedRDF descriptor67.8171
PaDEL3D RDF55uRadial distribution function - 055 / unweightedRDF descriptor51.7651
PaDEL3D RDF60uRadial distribution function - 060 / unweightedRDF descriptor57.5039
PaDEL3D RDF65uRadial distribution function - 065 / unweightedRDF descriptor74.0699
PaDEL3D RDF70uRadial distribution function - 070 / unweightedRDF descriptor55.6482
PaDEL3D RDF75uRadial distribution function - 075 / unweightedRDF descriptor45.9105
PaDEL3D RDF80uRadial distribution function - 080 / unweightedRDF descriptor43.7881
PaDEL3D RDF85uRadial distribution function - 085 / unweightedRDF descriptor50.0764
PaDEL3D RDF90uRadial distribution function - 090 / unweightedRDF descriptor25.4444
PaDEL3D RDF95uRadial distribution function - 095 / unweightedRDF descriptor25.327
PaDEL3D RDF100uRadial distribution function - 100 / unweightedRDF descriptor16.1363
PaDEL3D RDF105uRadial distribution function - 105 / unweightedRDF descriptor11.7862
PaDEL3D RDF110uRadial distribution function - 110 / unweightedRDF descriptor3.8961
PaDEL3D RDF115uRadial distribution function - 115 / unweightedRDF descriptor0.7009
PaDEL3D RDF120uRadial distribution function - 120 / unweightedRDF descriptor0.0
PaDEL3D RDF125uRadial distribution function - 125 / unweightedRDF descriptor0.0
PaDEL3D RDF130uRadial distribution function - 130 / unweightedRDF descriptor0.0
PaDEL3D RDF135uRadial distribution function - 135 / unweightedRDF descriptor0.0
PaDEL3D RDF140uRadial distribution function - 140 / unweightedRDF descriptor0.0
PaDEL3D RDF145uRadial distribution function - 145 / unweightedRDF descriptor0.0
PaDEL3D RDF150uRadial distribution function - 150 / unweightedRDF descriptor0.0
PaDEL3D RDF155uRadial distribution function - 155 / unweightedRDF descriptor0.0
PaDEL3D RDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor1.1418
PaDEL3D RDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor25.2023
PaDEL3D RDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor1.3113
PaDEL3D RDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor50.6021
PaDEL3D RDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor15.5185
PaDEL3D RDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor24.4281
PaDEL3D RDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor19.2386
PaDEL3D RDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor25.8475
PaDEL3D RDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor51.3201
PaDEL3D RDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor28.2448
PaDEL3D RDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor27.9841
PaDEL3D RDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor40.1615
PaDEL3D RDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor18.8075
PaDEL3D RDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor25.7799
PaDEL3D RDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor15.0966
PaDEL3D RDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor24.8672
PaDEL3D RDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor9.3404
PaDEL3D RDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor7.3422
PaDEL3D RDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor2.8102
PaDEL3D RDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor0.8639
PaDEL3D RDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor0.0786
PaDEL3D RDF115mRadial distribution function - 115 / weighted by relative massRDF descriptor0.049
PaDEL3D RDF120mRadial distribution function - 120 / weighted by relative massRDF descriptor0.0
PaDEL3D RDF125mRadial distribution function - 125 / weighted by relative massRDF descriptor0.0
PaDEL3D RDF130mRadial distribution function - 130 / weighted by relative massRDF descriptor0.0
PaDEL3D RDF135mRadial distribution function - 135 / weighted by relative massRDF descriptor0.0
PaDEL3D RDF140mRadial distribution function - 140 / weighted by relative massRDF descriptor0.0
PaDEL3D RDF145mRadial distribution function - 145 / weighted by relative massRDF descriptor0.0
PaDEL3D RDF150mRadial distribution function - 150 / weighted by relative massRDF descriptor0.0
PaDEL3D RDF155mRadial distribution function - 155 / weighted by relative massRDF descriptor0.0
PaDEL3D RDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor3.1207
PaDEL3D RDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor22.8077
PaDEL3D RDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor2.8818
PaDEL3D RDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor44.4994
PaDEL3D RDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor15.3501
PaDEL3D RDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor20.7762
PaDEL3D RDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor19.7039
PaDEL3D RDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor27.0392
PaDEL3D RDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor39.2317
PaDEL3D RDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor24.9706
PaDEL3D RDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor25.5017
PaDEL3D RDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor33.7989
PaDEL3D RDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor20.3796
PaDEL3D RDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor21.5922
PaDEL3D RDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor14.3309
PaDEL3D RDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor19.2429
PaDEL3D RDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor8.5554
PaDEL3D RDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor6.9755
PaDEL3D RDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor3.687
PaDEL3D RDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor1.9866
PaDEL3D RDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor0.3449
PaDEL3D RDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptor0.102
PaDEL3D RDF120vRadial distribution function - 120 / weighted by relative van der Waals volumesRDF descriptor0.0
PaDEL3D RDF125vRadial distribution function - 125 / weighted by relative van der Waals volumesRDF descriptor0.0
PaDEL3D RDF130vRadial distribution function - 130 / weighted by relative van der Waals volumesRDF descriptor0.0
PaDEL3D RDF135vRadial distribution function - 135 / weighted by relative van der Waals volumesRDF descriptor0.0
PaDEL3D RDF140vRadial distribution function - 140 / weighted by relative van der Waals volumesRDF descriptor0.0
PaDEL3D RDF145vRadial distribution function - 145 / weighted by relative van der Waals volumesRDF descriptor0.0
PaDEL3D RDF150vRadial distribution function - 150 / weighted by relative van der Waals volumesRDF descriptor0.0
PaDEL3D RDF155vRadial distribution function - 155 / weighted by relative van der Waals volumesRDF descriptor0.0
PaDEL3D RDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor12.4295
PaDEL3D RDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor25.2152
PaDEL3D RDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor14.854
PaDEL3D RDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor66.3595
PaDEL3D RDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor28.4549
PaDEL3D RDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor46.0821
PaDEL3D RDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor45.746
PaDEL3D RDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor54.0485
PaDEL3D RDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor78.3323
PaDEL3D RDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor56.8349
PaDEL3D RDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor61.9471
PaDEL3D RDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor81.6562
PaDEL3D RDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor59.1331
PaDEL3D RDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor49.8596
PaDEL3D RDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor47.3791
PaDEL3D RDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor54.6311
PaDEL3D RDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor27.7463
PaDEL3D RDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor28.1621
PaDEL3D RDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor16.7644
PaDEL3D RDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor11.9018
PaDEL3D RDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor3.6493
PaDEL3D RDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptor0.7781
PaDEL3D RDF120eRadial distribution function - 120 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0
PaDEL3D RDF125eRadial distribution function - 125 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0
PaDEL3D RDF130eRadial distribution function - 130 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0
PaDEL3D RDF135eRadial distribution function - 135 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0
PaDEL3D RDF140eRadial distribution function - 140 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0
PaDEL3D RDF145eRadial distribution function - 145 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0
PaDEL3D RDF150eRadial distribution function - 150 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0
PaDEL3D RDF155eRadial distribution function - 155 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0
PaDEL3D RDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor4.3258
PaDEL3D RDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor21.8983
PaDEL3D RDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor3.4941
PaDEL3D RDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor43.3174
PaDEL3D RDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor15.6955
PaDEL3D RDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor20.6024
PaDEL3D RDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor21.21
PaDEL3D RDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor28.8404
PaDEL3D RDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor36.7061
PaDEL3D RDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor25.1557
PaDEL3D RDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor26.6029
PaDEL3D RDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor33.9082
PaDEL3D RDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor22.5211
PaDEL3D RDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor21.36
PaDEL3D RDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor15.4751
PaDEL3D RDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor18.917
PaDEL3D RDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor9.0194
PaDEL3D RDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor7.6646
PaDEL3D RDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor4.7803
PaDEL3D RDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor2.8106
PaDEL3D RDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor0.6373
PaDEL3D RDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptor0.1253
PaDEL3D RDF120pRadial distribution function - 120 / weighted by relative polarizabilitiesRDF descriptor0.0
PaDEL3D RDF125pRadial distribution function - 125 / weighted by relative polarizabilitiesRDF descriptor0.0
PaDEL3D RDF130pRadial distribution function - 130 / weighted by relative polarizabilitiesRDF descriptor0.0
PaDEL3D RDF135pRadial distribution function - 135 / weighted by relative polarizabilitiesRDF descriptor0.0
PaDEL3D RDF140pRadial distribution function - 140 / weighted by relative polarizabilitiesRDF descriptor0.0
PaDEL3D RDF145pRadial distribution function - 145 / weighted by relative polarizabilitiesRDF descriptor0.0
PaDEL3D RDF150pRadial distribution function - 150 / weighted by relative polarizabilitiesRDF descriptor0.0
PaDEL3D RDF155pRadial distribution function - 155 / weighted by relative polarizabilitiesRDF descriptor0.0
PaDEL3D RDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor15.4866
PaDEL3D RDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor24.7532
PaDEL3D RDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor17.8614
PaDEL3D RDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor69.8733
PaDEL3D RDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor31.5756
PaDEL3D RDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor52.3133
PaDEL3D RDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor53.0336
PaDEL3D RDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor63.0654
PaDEL3D RDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor82.2453
PaDEL3D RDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor64.2074
PaDEL3D RDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor70.9565
PaDEL3D RDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor91.9805
PaDEL3D RDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor70.8293
PaDEL3D RDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor56.6799
PaDEL3D RDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor56.9052
PaDEL3D RDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor64.4992
PaDEL3D RDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor33.4502
PaDEL3D RDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor34.1729
PaDEL3D RDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor21.4204
PaDEL3D RDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor16.3422
PaDEL3D RDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor5.6828
PaDEL3D RDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptor1.0231
PaDEL3D RDF120iRadial distribution function - 120 / weighted by relative first ionization potentialRDF descriptor0.0
PaDEL3D RDF125iRadial distribution function - 125 / weighted by relative first ionization potentialRDF descriptor0.0
PaDEL3D RDF130iRadial distribution function - 130 / weighted by relative first ionization potentialRDF descriptor0.0
PaDEL3D RDF135iRadial distribution function - 135 / weighted by relative first ionization potentialRDF descriptor0.0
PaDEL3D RDF140iRadial distribution function - 140 / weighted by relative first ionization potentialRDF descriptor0.0
PaDEL3D RDF145iRadial distribution function - 145 / weighted by relative first ionization potentialRDF descriptor0.0
PaDEL3D RDF150iRadial distribution function - 150 / weighted by relative first ionization potentialRDF descriptor0.0
PaDEL3D RDF155iRadial distribution function - 155 / weighted by relative first ionization potentialRDF descriptor0.0
PaDEL3D RDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor11.7957
PaDEL3D RDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor27.5143
PaDEL3D RDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor13.0927
PaDEL3D RDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor108.6116
PaDEL3D RDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor36.1994
PaDEL3D RDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor68.4869
PaDEL3D RDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor54.5007
PaDEL3D RDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor65.6393
PaDEL3D RDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor144.8029
PaDEL3D RDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor103.8381
PaDEL3D RDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor99.2156
PaDEL3D RDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor126.7471
PaDEL3D RDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor76.7851
PaDEL3D RDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor63.8075
PaDEL3D RDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor55.4192
PaDEL3D RDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor81.0416
PaDEL3D RDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor37.0398
PaDEL3D RDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor38.8909
PaDEL3D RDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor24.6
PaDEL3D RDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor11.6063
PaDEL3D RDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor2.2913
PaDEL3D RDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptor1.0837
PaDEL3D RDF120sRadial distribution function - 120 / weighted by relative I-stateRDF descriptor0.0
PaDEL3D RDF125sRadial distribution function - 125 / weighted by relative I-stateRDF descriptor0.0
PaDEL3D RDF130sRadial distribution function - 130 / weighted by relative I-stateRDF descriptor0.0
PaDEL3D RDF135sRadial distribution function - 135 / weighted by relative I-stateRDF descriptor0.0
PaDEL3D RDF140sRadial distribution function - 140 / weighted by relative I-stateRDF descriptor0.0
PaDEL3D RDF145sRadial distribution function - 145 / weighted by relative I-stateRDF descriptor0.0
PaDEL3D RDF150sRadial distribution function - 150 / weighted by relative I-stateRDF descriptor0.0
PaDEL3D RDF155sRadial distribution function - 155 / weighted by relative I-stateRDF descriptor0.0
PaDEL3D L1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor8.6675
PaDEL3D L2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor7.4511
PaDEL3D L3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor3.5413
PaDEL3D P1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.4409
PaDEL3D P2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.379
PaDEL3D E1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.5171
PaDEL3D E2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.4631
PaDEL3D E3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.4043
PaDEL3D TuT total size index / unweightedPaDEL WHIM descriptor19.6599
PaDEL3D AuA total size index / unweightedPaDEL WHIM descriptor121.6635
PaDEL3D VuV total size index / unweightedPaDEL WHIM descriptor370.0301
PaDEL3D KuK global shape index / unweightedPaDEL WHIM descriptor0.2298
PaDEL3D DuD total accessibility index / unweightedPaDEL WHIM descriptor1.3845
PaDEL3D L1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor7.3432
PaDEL3D L2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor6.3598
PaDEL3D L3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.3821
PaDEL3D P1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.4565
PaDEL3D P2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.3954
PaDEL3D E1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.4396
PaDEL3D E2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.2796
PaDEL3D E3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.1788
PaDEL3D TmT total size index / weighted by relative massPaDEL WHIM descriptor16.0851
PaDEL3D AmA total size index / weighted by relative massPaDEL WHIM descriptor79.3436
PaDEL3D VmV total size index / weighted by relative massPaDEL WHIM descriptor206.6765
PaDEL3D KmK global shape index / weighted by relative massPaDEL WHIM descriptor0.2779
PaDEL3D DmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.898
PaDEL3D L1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor7.0533
PaDEL3D L2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor6.821
PaDEL3D L3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.7249
PaDEL3D P1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.4249
PaDEL3D P2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.4109
PaDEL3D E1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.339
PaDEL3D E2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.412
PaDEL3D E3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.2341
PaDEL3D TvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor16.5992
PaDEL3D AvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor85.9165
PaDEL3D VvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor233.6117
PaDEL3D KvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.2538
PaDEL3D DvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.985
PaDEL3D L1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor8.4707
PaDEL3D L2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor7.6239
PaDEL3D L3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.4366
PaDEL3D P1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.4337
PaDEL3D P2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.3903
PaDEL3D E1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.4938
PaDEL3D E2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.4886
PaDEL3D E3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.3807
PaDEL3D TeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor19.5312
PaDEL3D AeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor119.8909
PaDEL3D VeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor361.3586
PaDEL3D KeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.2361
PaDEL3D DeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.3631
PaDEL3D L1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor7.4722
PaDEL3D L2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor6.7072
PaDEL3D L3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.9581
PaDEL3D P1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.436
PaDEL3D P2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.3914
PaDEL3D E1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.383
PaDEL3D E2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.3884
PaDEL3D E3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.2768
PaDEL3D TpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor17.1375
PaDEL3D ApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor92.0612
PaDEL3D VpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor257.4499
PaDEL3D KpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.2411
PaDEL3D DpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.0482
PaDEL3D L1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor8.9104
PaDEL3D L2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor7.6248
PaDEL3D L3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.6565
PaDEL3D P1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.4413
PaDEL3D P2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.3776
PaDEL3D E1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.5467
PaDEL3D E2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.4826
PaDEL3D E3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.4323
PaDEL3D TiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor20.1918
PaDEL3D AiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor128.4017
PaDEL3D ViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor397.0178
PaDEL3D KiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.2284
PaDEL3D DiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.4615
PaDEL3D L1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor8.4525
PaDEL3D L2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor7.646
PaDEL3D L3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor3.441
PaDEL3D P1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.4326
PaDEL3D P2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.3913
PaDEL3D E1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.4918
PaDEL3D E2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.4942
PaDEL3D E3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.3818
PaDEL3D TsT total size index / weighted by relative I-statePaDEL WHIM descriptor19.5396
PaDEL3D As_descriptorA total size index / weighted by relative I-statePaDEL WHIM descriptor120.0234
PaDEL3D VsV total size index / weighted by relative I-statePaDEL WHIM descriptor361.9484
PaDEL3D KsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.2358
PaDEL3D DsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.3678
Designed by R.P. Vivek-Ananth, M Karthikeyan and Ajaya Kumar Sahoo