Secondary metabolite: 2,3,4,5-Tetramethoxybenzoyl chloride

2,3,4,5-Tetramethoxybenzoyl chloride
Summary
Molecular formula: C11H13ClO5
SMILES: COc1c(OC)cc(c(c1OC)OC)C(=O)Cl
InChI: InChI=1S/C11H13ClO5/c1-14-7-5-6(11(12)13)8(15-2)10(17-4)9(7)16-3/h5H,1-4H3
InChIKey: IVMDBXGELGZZFZ-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Benzenoids
Class: Benzene and substituted derivatives
Sub class: Benzoic acids and derivatives
Synonymous chemical names:
2,3,4,5-tetramethoxybenzoyl chloride
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
2,3,4,5-Tetramethoxybenzoyl chloride
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 260.67
Log P RDKit 2.1
Topological polar surface area (Å2) RDKit 53.99
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 11
Number of heavy atoms RDKit 17
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 7
Number of sp3 hybridized carbon atoms RDKit 4
Fraction of sp3 hybridized carbon atoms (Fsp3) RDKit 0.36
Shape complexity RDKit 0.36
Number of rotatable bonds SwissADME 5
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 1
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
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 1
2,3,4,5-Tetramethoxybenzoyl chloride
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer’s 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Number of Leadlikeness violations SwissADME 0
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.76
2,3,4,5-Tetramethoxybenzoyl chloride
ADMET properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.24
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No
2,3,4,5-Tetramethoxybenzoyl chloride
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 descriptor0.1549
PaDEL2D ALogp2Square of ALogPALOGP descriptor0.024
PaDEL2D AMRMolar refractivityALOGP descriptor40.341
PaDEL2D apolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor34.2183
PaDEL2D naAromAtomNumber of aromatic atomsAromatic Atoms Count descriptor6
PaDEL2D nAromBondNumber of aromatic bondsAromatic Bonds Count descriptor6
PaDEL2D nAtomNumber of atomsAtom Count descriptor30
PaDEL2D nHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor17
PaDEL2D nHNumber of hydrogen atomsAtom Count descriptor13
PaDEL2D nBNumber of boron atomsAtom Count descriptor0
PaDEL2D nCNumber of carbon atomsAtom Count descriptor11
PaDEL2D nNNumber of nitrogen atomsAtom Count descriptor0
PaDEL2D nONumber of oxygen atomsAtom Count descriptor5
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 descriptor1.0
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 descriptor1.0
PaDEL2D ATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor4136.6567
PaDEL2D ATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor3322.5068
PaDEL2D ATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor4683.5307
PaDEL2D ATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor5806.4547
PaDEL2D ATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor6718.4844
PaDEL2D ATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor6057.9046
PaDEL2D ATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor3679.3251
PaDEL2D ATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor1382.2318
PaDEL2D ATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor246.5135
PaDEL2D ATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor6648.6994
PaDEL2D ATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor7642.7558
PaDEL2D ATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor10185.6402
PaDEL2D ATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor12211.9713
PaDEL2D ATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor13731.1345
PaDEL2D ATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor13143.2634
PaDEL2D ATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor9989.5306
PaDEL2D ATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor5576.9341
PaDEL2D ATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor1869.4513
PaDEL2D ATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor249.1199
PaDEL2D ATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor245.1601
PaDEL2D ATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor411.542
PaDEL2D ATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor383.7749
PaDEL2D ATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor510.1962
PaDEL2D ATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor629.1559
PaDEL2D ATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor580.6434
PaDEL2D ATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor503.1324
PaDEL2D ATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor219.0732
PaDEL2D ATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor44.4263
PaDEL2D ATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor49.693
PaDEL2D ATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor64.8895
PaDEL2D ATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor77.4372
PaDEL2D ATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor89.609
PaDEL2D ATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor90.9702
PaDEL2D ATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor79.648
PaDEL2D ATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor52.9493
PaDEL2D ATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor20.6494
PaDEL2D ATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor4894.0833
PaDEL2D ATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor4404.263
PaDEL2D ATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor7971.7037
PaDEL2D ATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor6665.5184
PaDEL2D ATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor9152.8153
PaDEL2D ATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor11929.9409
PaDEL2D ATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor11729.6634
PaDEL2D ATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor11550.7736
PaDEL2D ATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor5331.8246
PaDEL2D ATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor149.4775
PaDEL2D ATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor111.7984
PaDEL2D ATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor165.7181
PaDEL2D ATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor192.4619
PaDEL2D ATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor253.8189
PaDEL2D ATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor288.2706
PaDEL2D ATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor229.963
PaDEL2D ATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor150.7654
PaDEL2D ATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor55.037
PaDEL2D AATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor137.8886
PaDEL2D AATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor110.7502
PaDEL2D AATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor95.5823
PaDEL2D AATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor129.0323
PaDEL2D AATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor111.9747
PaDEL2D AATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor81.8636
PaDEL2D AATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor51.1017
PaDEL2D AATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor20.9429
PaDEL2D AATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor8.2171
PaDEL2D AATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor221.6233
PaDEL2D AATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor254.7585
PaDEL2D AATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor207.8702
PaDEL2D AATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor271.3771
PaDEL2D AATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor228.8522
PaDEL2D AATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor177.6117
PaDEL2D AATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor138.7435
PaDEL2D AATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor84.499
PaDEL2D AATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor62.315
PaDEL2D AATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.304
PaDEL2D AATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.172
PaDEL2D AATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.3988
PaDEL2D AATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.5283
PaDEL2D AATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.5033
PaDEL2D AATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.5021
PaDEL2D AATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.0645
PaDEL2D AATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.6232
PaDEL2D AATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.3024
PaDEL2D AATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.4809
PaDEL2D AATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.6564
PaDEL2D AATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.3243
PaDEL2D AATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.7208
PaDEL2D AATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.4935
PaDEL2D AATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.2293
PaDEL2D AATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.1062
PaDEL2D AATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.8023
PaDEL2D AATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.6883
PaDEL2D AATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor163.1361
PaDEL2D AATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor146.8088
PaDEL2D AATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor162.6878
PaDEL2D AATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor148.1226
PaDEL2D AATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor152.5469
PaDEL2D AATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor161.2154
PaDEL2D AATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor162.912
PaDEL2D AATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor175.0117
PaDEL2D AATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor177.7275
PaDEL2D AATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor4.9826
PaDEL2D AATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor3.7266
PaDEL2D AATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor3.382
PaDEL2D AATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor4.2769
PaDEL2D AATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor4.2303
PaDEL2D AATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor3.8955
PaDEL2D AATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor3.1939
PaDEL2D AATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor2.2843
PaDEL2D AATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor1.8346
PaDEL2D ATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.8485
PaDEL2D ATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.23
PaDEL2D ATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.4546
PaDEL2D ATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.194
PaDEL2D ATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.0931
PaDEL2D ATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0439
PaDEL2D ATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.0027
PaDEL2D ATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.0976
PaDEL2D ATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.0047
PaDEL2D ATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1871.695
PaDEL2D ATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor52.9925
PaDEL2D ATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor618.6688
PaDEL2D ATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor309.802
PaDEL2D ATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-53.3573
PaDEL2D ATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-631.1309
PaDEL2D ATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-1491.8898
PaDEL2D ATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-395.6766
PaDEL2D ATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor123.764
PaDEL2D ATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor1451.7138
PaDEL2D ATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-174.1475
PaDEL2D ATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1284.0654
PaDEL2D ATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor130.749
PaDEL2D ATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-698.4568
PaDEL2D ATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-933.1534
PaDEL2D ATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-1758.8464
PaDEL2D ATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor454.2112
PaDEL2D ATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor451.7246
PaDEL2D ATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor4.6063
PaDEL2D ATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.3955
PaDEL2D ATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.8472
PaDEL2D ATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.1969
PaDEL2D ATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.1275
PaDEL2D ATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.6847
PaDEL2D ATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.4798
PaDEL2D ATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.1389
PaDEL2D ATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.2966
PaDEL2D ATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor7.6223
PaDEL2D ATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-1.9526
PaDEL2D ATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor5.9765
PaDEL2D ATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.1235
PaDEL2D ATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-4.599
PaDEL2D ATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-1.5725
PaDEL2D ATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-6.171
PaDEL2D ATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.6387
PaDEL2D ATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.9963
PaDEL2D ATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor37.563
PaDEL2D ATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-13.7982
PaDEL2D ATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor29.7906
PaDEL2D ATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-3.3064
PaDEL2D ATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-25.7402
PaDEL2D ATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-7.73
PaDEL2D ATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-28.9013
PaDEL2D ATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor14.9202
PaDEL2D ATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor9.092
PaDEL2D ATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor47.3727
PaDEL2D ATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-2.5827
PaDEL2D ATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-13.1593
PaDEL2D ATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor7.35
PaDEL2D ATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor7.7926
PaDEL2D ATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-3.5796
PaDEL2D ATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-15.2389
PaDEL2D ATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-10.9533
PaDEL2D ATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.2608
PaDEL2D AATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0283
PaDEL2D AATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.0077
PaDEL2D AATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.0093
PaDEL2D AATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.0043
PaDEL2D AATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.0016
PaDEL2D AATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0006
PaDEL2D AATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.0
PaDEL2D AATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.0015
PaDEL2D AATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.0002
PaDEL2D AATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor62.3898
PaDEL2D AATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1.7664
PaDEL2D AATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor12.6259
PaDEL2D AATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor6.8845
PaDEL2D AATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.8893
PaDEL2D AATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-8.5288
PaDEL2D AATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-20.7207
PaDEL2D AATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-5.9951
PaDEL2D AATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor4.1255
PaDEL2D AATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor48.3905
PaDEL2D AATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-5.8049
PaDEL2D AATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor26.2054
PaDEL2D AATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor2.9055
PaDEL2D AATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-11.6409
PaDEL2D AATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-12.6102
PaDEL2D AATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-24.4284
PaDEL2D AATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor6.882
PaDEL2D AATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor15.0575
PaDEL2D AATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.1535
PaDEL2D AATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0132
PaDEL2D AATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0377
PaDEL2D AATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0266
PaDEL2D AATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0188
PaDEL2D AATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0093
PaDEL2D AATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0206
PaDEL2D AATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0173
PaDEL2D AATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0099
PaDEL2D AATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.2541
PaDEL2D AATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0651
PaDEL2D AATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.122
PaDEL2D AATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.0027
PaDEL2D AATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0766
PaDEL2D AATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.0212
PaDEL2D AATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.0857
PaDEL2D AATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.0248
PaDEL2D AATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.0332
PaDEL2D AATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.2521
PaDEL2D AATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.4599
PaDEL2D AATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.608
PaDEL2D AATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.0735
PaDEL2D AATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.429
PaDEL2D AATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.1045
PaDEL2D AATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.4014
PaDEL2D AATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.2261
PaDEL2D AATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.3031
PaDEL2D AATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor1.5791
PaDEL2D AATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.0861
PaDEL2D AATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.2686
PaDEL2D AATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.1633
PaDEL2D AATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.1299
PaDEL2D AATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.0484
PaDEL2D AATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.2117
PaDEL2D AATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-0.166
PaDEL2D AATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.0087
PaDEL2D MATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.2711
PaDEL2D MATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.328
PaDEL2D MATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.1524
PaDEL2D MATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.0549
PaDEL2D MATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.021
PaDEL2D MATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.0013
PaDEL2D MATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.0523
PaDEL2D MATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.0056
PaDEL2D MATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.0283
PaDEL2D MATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.2024
PaDEL2D MATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.1103
PaDEL2D MATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.0143
PaDEL2D MATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.1367
PaDEL2D MATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor-0.3321
PaDEL2D MATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor-0.0961
PaDEL2D MATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor0.0661
PaDEL2D MATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.12
PaDEL2D MATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.5415
PaDEL2D MATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.06
PaDEL2D MATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.2406
PaDEL2D MATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.2606
PaDEL2D MATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-0.5048
PaDEL2D MATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.1422
PaDEL2D MATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor0.3112
PaDEL2D MATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0859
PaDEL2D MATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.2455
PaDEL2D MATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.1732
PaDEL2D MATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.1224
PaDEL2D MATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0603
PaDEL2D MATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.1339
PaDEL2D MATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.1124
PaDEL2D MATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0644
PaDEL2D MATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.2562
PaDEL2D MATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.4801
PaDEL2D MATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.0108
PaDEL2D MATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.3017
PaDEL2D MATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.0836
PaDEL2D MATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.3373
PaDEL2D MATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.0977
PaDEL2D MATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.1307
PaDEL2D MATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.3673
PaDEL2D MATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.4856
PaDEL2D MATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.0587
PaDEL2D MATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.3426
PaDEL2D MATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.0834
PaDEL2D MATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.3206
PaDEL2D MATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.1805
PaDEL2D MATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.242
PaDEL2D MATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.0545
PaDEL2D MATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.1701
PaDEL2D MATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.1034
PaDEL2D MATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.0822
PaDEL2D MATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.0306
PaDEL2D MATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.134
PaDEL2D MATS7sMoran autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-0.1051
PaDEL2D MATS8sMoran autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.0055
PaDEL2D GATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.272
PaDEL2D GATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.6106
PaDEL2D GATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.1911
PaDEL2D GATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.1629
PaDEL2D GATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor1.245
PaDEL2D GATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.8403
PaDEL2D GATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.5371
PaDEL2D GATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.2153
PaDEL2D GATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.5853
PaDEL2D GATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.634
PaDEL2D GATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.5706
PaDEL2D GATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.8661
PaDEL2D GATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.0205
PaDEL2D GATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.3934
PaDEL2D GATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor1.4315
PaDEL2D GATS8mGeary autocorrelation - lag 8 / weighted by massAuto correlation descriptor1.2807
PaDEL2D GATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.0788
PaDEL2D GATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.372
PaDEL2D GATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.8537
PaDEL2D GATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.1549
PaDEL2D GATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.1449
PaDEL2D GATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.4761
PaDEL2D GATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.9269
PaDEL2D GATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor0.8175
PaDEL2D GATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.8667
PaDEL2D GATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.3854
PaDEL2D GATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.8125
PaDEL2D GATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.9138
PaDEL2D GATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.2343
PaDEL2D GATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.0723
PaDEL2D GATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.9503
PaDEL2D GATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.6154
PaDEL2D GATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.2761
PaDEL2D GATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.4337
PaDEL2D GATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.0113
PaDEL2D GATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.3151
PaDEL2D GATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.0058
PaDEL2D GATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.3161
PaDEL2D GATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.8667
PaDEL2D GATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.822
PaDEL2D GATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.5957
PaDEL2D GATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.5066
PaDEL2D GATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.278
PaDEL2D GATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1.458
PaDEL2D GATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1.0649
PaDEL2D GATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1.2436
PaDEL2D GATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.5432
PaDEL2D GATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.4374
PaDEL2D GATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.6552
PaDEL2D GATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.018
PaDEL2D GATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.6517
PaDEL2D GATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.8658
PaDEL2D GATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.9793
PaDEL2D GATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.209
PaDEL2D GATS7sGeary autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor1.3587
PaDEL2D GATS8sGeary autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor1.1668
PaDEL2D SpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor80.1767
PaDEL2D SpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor41.0369
PaDEL2D SpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor53.5818
PaDEL2D SpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor81.8506
PaDEL2D SpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.8147
PaDEL2D EE_DzZEstrada-like index from Barysz matrix / weighted by atomic number (ln(1+x))Barysz Matrix descriptor41.0369
PaDEL2D SM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.8971
PaDEL2D VE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0047
PaDEL2D VE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0003
PaDEL2D VE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-9.1191
PaDEL2D VR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor111.7076
PaDEL2D VR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor6.571
PaDEL2D VR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor8.017
PaDEL2D SpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor80.146
PaDEL2D SpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor41.0267
PaDEL2D SpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor53.5674
PaDEL2D SpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor81.8291
PaDEL2D SpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor4.8135
PaDEL2D EE_DzmEstrada-like index from Barysz matrix / weighted by mass (ln(1+x))Barysz Matrix descriptor41.0267
PaDEL2D SM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor1.9075
PaDEL2D VE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0069
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-8.448
PaDEL2D VR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor111.6399
PaDEL2D VR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor6.5671
PaDEL2D VR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor8.016
PaDEL2D SpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor118.9546
PaDEL2D SpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor58.5215
PaDEL2D SpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor73.3404
PaDEL2D SpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor117.7176
PaDEL2D SpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor6.9246
PaDEL2D EE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumes (ln(1+x))Barysz Matrix descriptor58.5215
PaDEL2D SM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.9117
PaDEL2D VE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.206
PaDEL2D VE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0121
PaDEL2D VE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-2.6859
PaDEL2D VR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor160.1689
PaDEL2D VR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor9.4217
PaDEL2D VR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor8.6296
PaDEL2D SpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor82.5329
PaDEL2D SpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor41.9926
PaDEL2D SpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor54.7654
PaDEL2D SpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor83.8143
PaDEL2D SpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor4.9303
PaDEL2D EE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativities (ln(1+x))Barysz Matrix descriptor41.9926
PaDEL2D SM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.4523
PaDEL2D VE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.059
PaDEL2D VE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0035
PaDEL2D VE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-4.8128
PaDEL2D VR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor115.5221
PaDEL2D VR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor6.7954
PaDEL2D VR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.0741
PaDEL2D SpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor156.8992
PaDEL2D SpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor75.8608
PaDEL2D SpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor93.6836
PaDEL2D SpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor153.549
PaDEL2D SpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor9.0323
PaDEL2D EE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilities (ln(1+x))Barysz Matrix descriptor75.8608
PaDEL2D SM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-5.1775
PaDEL2D VE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.4181
PaDEL2D VE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0246
PaDEL2D VE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-1.4826
PaDEL2D VR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor169.7993
PaDEL2D VR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor9.9882
PaDEL2D VR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor8.7288
PaDEL2D SpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor87.0435
PaDEL2D SpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor44.0204
PaDEL2D SpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor57.0166
PaDEL2D SpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor87.9235
PaDEL2D SpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.172
PaDEL2D EE_DziEstrada-like index from Barysz matrix / weighted by first ionization potential (ln(1+x))Barysz Matrix descriptor44.0204
PaDEL2D SM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.9973
PaDEL2D VE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0327
PaDEL2D VE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0019
PaDEL2D VE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-5.8159
PaDEL2D VR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor115.5132
PaDEL2D VR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor6.7949
PaDEL2D VR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor8.074
PaDEL2D SpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor80.1928
PaDEL2D SpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor41.0018
PaDEL2D SpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor54.9849
PaDEL2D SpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor81.8907
PaDEL2D SpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4.8171
PaDEL2D EE_DzsEstrada-like index from Barysz matrix / weighted by I-state (ln(1+x))Barysz Matrix descriptor41.0018
PaDEL2D SM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.2203
PaDEL2D VE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.3287
PaDEL2D VE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.0193
PaDEL2D VE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-1.8915
PaDEL2D VR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor210.4629
PaDEL2D VR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor12.3802
PaDEL2D VR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor9.0938
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 descriptor11.9985
PaDEL2D BCUTw_1hnlow highest atom weighted BCUTS BCUT descriptor34.9694
PaDEL2D BCUTc_1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.3716
PaDEL2D BCUTc_1hnlow highest partial charge weighted BCUTS BCUT descriptor0.2943
PaDEL2D BCUTp_1lnhigh lowest polarizability weighted BCUTS BCUT descriptor5.0508
PaDEL2D BCUTp_1hnlow highest polarizability weighted BCUTS BCUT descriptor9.8765
PaDEL2D nBondsNumber of bonds (excluding bonds with hydrogen)PaDEL Bond Count descriptor17.0
PaDEL2D nBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor30.0
PaDEL2D nBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor29.0
PaDEL2D nBondsS2Total number of single bonds (including bonds to hydrogens, excluding aromatic bonds)PaDEL Bond Count descriptor23.0
PaDEL2D nBondsS3Total number of single bonds (excluding bonds to hydrogens and aromatic bonds)PaDEL Bond Count descriptor10.0
PaDEL2D nBondsDNumber of double bondsPaDEL Bond Count descriptor1.0
PaDEL2D nBondsD2Total number of double bonds (excluding bonds to aromatic bonds)PaDEL Bond Count descriptor1.0
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 descriptor7.0
PaDEL2D bpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor23.2537
PaDEL2D SpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.9926
PaDEL2D SpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.6657
PaDEL2D SpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.1487
PaDEL2D SpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.0032
PaDEL2D SpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor2.8673
PaDEL2D SpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor2.7438
PaDEL2D SpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor2.4002
PaDEL2D SpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor2.3348
PaDEL2D SpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.8898
PaDEL2D SpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.4504
PaDEL2D SpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.4312
PaDEL2D SpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.4088
PaDEL2D SpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.3711
PaDEL2D SpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.9425
PaDEL2D SpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.8031
PaDEL2D SpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.3356
PaDEL2D SpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.8512
PaDEL2D SpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.1626
PaDEL2D SpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.9871
PaDEL2D SpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.7982
PaDEL2D SpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.7655
PaDEL2D SpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.6297
PaDEL2D SpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.3864
PaDEL2D SpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.204
PaDEL2D SpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.9505
PaDEL2D SpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.4571
PaDEL2D SpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.4257
PaDEL2D SpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.3698
PaDEL2D SpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.3396
PaDEL2D SpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.0854
PaDEL2D SpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.7893
PaDEL2D SpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.5025
PaDEL2D SpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.9321
PaDEL2D SpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.3473
PaDEL2D SpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.2412
PaDEL2D SpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.0984
PaDEL2D SpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.0762
PaDEL2D SpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.8809
PaDEL2D SpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.5603
PaDEL2D SpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.3803
PaDEL2D SpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.8598
PaDEL2D SpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.1855
PaDEL2D SpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.1217
PaDEL2D SpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.0137
PaDEL2D SpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.0081
PaDEL2D SpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.8364
PaDEL2D SpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.5754
PaDEL2D SpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.2756
PaDEL2D SpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.836
PaDEL2D SpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.1413
PaDEL2D SpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.9569
PaDEL2D SpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.7915
PaDEL2D SpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.7653
PaDEL2D SpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.6515
PaDEL2D SpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.4158
PaDEL2D SpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.2186
PaDEL2D SpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.9762
PaDEL2D SpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.4686
PaDEL2D SpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.4277
PaDEL2D SpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.3473
PaDEL2D SpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.3231
PaDEL2D SpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.0803
PaDEL2D SpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.7634
PaDEL2D SpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.5274
PaDEL2D SpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.9225
PaDEL2D SpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.333
PaDEL2D SpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.2645
PaDEL2D SpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.1479
PaDEL2D SpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.1417
PaDEL2D SpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.9451
PaDEL2D SpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.6311
PaDEL2D SpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.4051
PaDEL2D SpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.8652
PaDEL2D SpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.1871
PaDEL2D SpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.0846
PaDEL2D SpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.942
PaDEL2D SpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.9326
PaDEL2D SpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.7726
PaDEL2D SpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.5116
PaDEL2D SpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.2666
PaDEL2D SpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.6154
PaDEL2D SpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.923
PaDEL2D SpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor3.4198
PaDEL2D SpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor3.3013
PaDEL2D SpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor3.1997
PaDEL2D SpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor2.9832
PaDEL2D SpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor2.4878
PaDEL2D SpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor2.4248
PaDEL2D SpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.8685
PaDEL2D SpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.1743
PaDEL2D SpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.145
PaDEL2D SpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.091
PaDEL2D SpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor1.0792
PaDEL2D SpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.8844
PaDEL2D SpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.6646
PaDEL2D SpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.261
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 descriptor1
PaDEL2D C2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor5
PaDEL2D C3SP2Doubly bound carbon bound to three other carbons PaDEL Carbon Types descriptor1
PaDEL2D C1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types descriptor0
PaDEL2D C2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor0
PaDEL2D C3SP3Singly bound carbon bound to three other carbons PaDEL Carbon Types descriptor0
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 descriptor0.0454
PaDEL2D SCH_7Simple chain, order 7ChiChain descriptor0.1545
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 descriptor0.018
PaDEL2D VCH_7Valence chain, order 7ChiChain descriptor0.0385
PaDEL2D SC_3Simple cluster, order 3ChiCluster descriptor1.0443
PaDEL2D SC_4Simple cluster, order 4ChiCluster descriptor0.0
PaDEL2D SC_5Simple cluster, order 5ChiCluster descriptor0.3708
PaDEL2D SC_6Simple cluster, order 6ChiCluster descriptor0.0
PaDEL2D VC_3Valence cluster, order 3ChiCluster descriptor0.3999
PaDEL2D VC_4Valence cluster, order 4ChiCluster descriptor0.0
PaDEL2D VC_5Valence cluster, order 5ChiCluster descriptor0.081
PaDEL2D VC_6Valence cluster, order 6ChiCluster descriptor0.0
PaDEL2D SPC_4Simple path cluster, order 4ChiPathCluster descriptor2.9053
PaDEL2D SPC_5Simple path cluster, order 5ChiPathCluster descriptor5.0013
PaDEL2D SPC_6Simple path cluster, order 6ChiPathCluster descriptor7.2549
PaDEL2D VPC_4Valence path cluster, order 4ChiPathCluster descriptor0.9233
PaDEL2D VPC_5Valence path cluster, order 5ChiPathCluster descriptor1.2608
PaDEL2D VPC_6Valence path cluster, order 6ChiPathCluster descriptor1.4598
PaDEL2D SP_0Simple path, order 0PaDEL ChiPath descriptor12.9996
PaDEL2D SP_1Simple path, order 1PaDEL ChiPath descriptor8.0993
PaDEL2D SP_2Simple path, order 2PaDEL ChiPath descriptor6.5282
PaDEL2D SP_3Simple path, order 3PaDEL ChiPath descriptor5.6251
PaDEL2D SP_4Simple path, order 4PaDEL ChiPath descriptor4.7668
PaDEL2D SP_5Simple path, order 5PaDEL ChiPath descriptor3.697
PaDEL2D SP_6Simple path, order 6PaDEL ChiPath descriptor2.1368
PaDEL2D SP_7Simple path, order 7PaDEL ChiPath descriptor1.1053
PaDEL2D ASP_0Average simple path, order 0PaDEL ChiPath descriptor0.7647
PaDEL2D ASP_1Average simple path, order 1PaDEL ChiPath descriptor0.4764
PaDEL2D ASP_2Average simple path, order 2PaDEL ChiPath descriptor0.2838
PaDEL2D ASP_3Average simple path, order 3PaDEL ChiPath descriptor0.1758
PaDEL2D ASP_4Average simple path, order 4PaDEL ChiPath descriptor0.1163
PaDEL2D ASP_5Average simple path, order 5PaDEL ChiPath descriptor0.0787
PaDEL2D ASP_6Average simple path, order 6PaDEL ChiPath descriptor0.0509
PaDEL2D ASP_7Average simple path, order 7PaDEL ChiPath descriptor0.0345
PaDEL2D VP_0Valence path, order 0PaDEL ChiPath descriptor10.7525
PaDEL2D VP_1Valence path, order 1PaDEL ChiPath descriptor5.0479
PaDEL2D VP_2Valence path, order 2PaDEL ChiPath descriptor3.3431
PaDEL2D VP_3Valence path, order 3PaDEL ChiPath descriptor2.4039
PaDEL2D VP_4Valence path, order 4PaDEL ChiPath descriptor1.6189
PaDEL2D VP_5Valence path, order 5PaDEL ChiPath descriptor1.0622
PaDEL2D VP_6Valence path, order 6PaDEL ChiPath descriptor0.5118
PaDEL2D VP_7Valence path, order 7PaDEL ChiPath descriptor0.2233
PaDEL2D AVP_0Average valence path, order 0PaDEL ChiPath descriptor0.6325
PaDEL2D AVP_1Average valence path, order 1PaDEL ChiPath descriptor0.2969
PaDEL2D AVP_2Average valence path, order 2PaDEL ChiPath descriptor0.1454
PaDEL2D AVP_3Average valence path, order 3PaDEL ChiPath descriptor0.0751
PaDEL2D AVP_4Average valence path, order 4PaDEL ChiPath descriptor0.0395
PaDEL2D AVP_5Average valence path, order 5PaDEL ChiPath descriptor0.0226
PaDEL2D AVP_6Average valence path, order 6PaDEL ChiPath descriptor0.0122
PaDEL2D AVP_7Average valence path, order 7PaDEL ChiPath descriptor0.007
PaDEL2D SvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor19.1867
PaDEL2D SseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor31.1897
PaDEL2D SpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor30.2
PaDEL2D SareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor30.572
PaDEL2D SpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor19.8972
PaDEL2D SiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor228.5634
PaDEL2D MvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.6396
PaDEL2D MseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.0397
PaDEL2D MpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.0067
PaDEL2D MareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.0191
PaDEL2D MpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.6632
PaDEL2D MiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.6188
PaDEL2D CrippenLogPCrippen's LogPCrippen descriptor2.0684
PaDEL2D CrippenMRCrippen's molar refractivityCrippen descriptor65.855
PaDEL2D SpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor89.8352
PaDEL2D SpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor114.1283
PaDEL2D SpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor179.6704
PaDEL2D SpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor10.5688
PaDEL2D EE_DtEstrada-like index from detour matrixDetour Matrix descriptor89.8352
PaDEL2D VE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0436
PaDEL2D VE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0026
PaDEL2D VE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-5.3269
PaDEL2D VR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor133.004
PaDEL2D VR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor7.8238
PaDEL2D VR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor8.3136
PaDEL2D ECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor187
PaDEL2D nHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.0
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 descriptor6.0
PaDEL2D nwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor7.0
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 descriptor0.0
PaDEL2D nHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor0.0
PaDEL2D nHBint5Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor0.0
PaDEL2D nHBint6Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor0.0
PaDEL2D nHBint7Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor0.0
PaDEL2D nHBint8Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptor0.0
PaDEL2D nHBint9Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptor0.0
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 descriptor0.0
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 descriptor0.0
PaDEL2D nHaaCHCount of atom-type H E-State: :CH:Electrotopological State Atom Type descriptor1.0
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 descriptor0.0
PaDEL2D nHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.0
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 descriptor1.0
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 descriptor4.0
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 descriptor0.0
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 descriptor0.0
PaDEL2D naaCHCount of atom-type E-State: :CH:Electrotopological State Atom Type descriptor1.0
PaDEL2D nsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptor0.0
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 descriptor1.0
PaDEL2D naasCCount of atom-type E-State: :C:-Electrotopological State Atom Type descriptor5.0
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 descriptor0.0
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 descriptor0.0
PaDEL2D ndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor1.0
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 descriptor1.0
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 descriptor0.0
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 descriptor32.6278
PaDEL2D SwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor3.7314
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 descriptor0.0
PaDEL2D SHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type descriptor0.0
PaDEL2D SHBint5Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5Electrotopological State Atom Type descriptor0.0
PaDEL2D SHBint6Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6Electrotopological State Atom Type descriptor0.0
PaDEL2D SHBint7Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7Electrotopological State Atom Type descriptor0.0
PaDEL2D SHBint8Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8Electrotopological State Atom Type descriptor0.0
PaDEL2D SHBint9Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9Electrotopological State Atom Type descriptor0.0
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 descriptor0.0
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 descriptor0.0
PaDEL2D SHaaCHSum of atom-type H E-State: :CH:Electrotopological State Atom Type descriptor0.6598
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 descriptor0.0
PaDEL2D SHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.0
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 descriptor0.6598
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 descriptor5.9865
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 descriptor0.0
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 descriptor0.0
PaDEL2D SaaCHSum of atom-type E-State: :CH:Electrotopological State Atom Type descriptor1.6128
PaDEL2D SsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptor0.0
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 descriptor0.0257
PaDEL2D SaasCSum of atom-type E-State: :C:-Electrotopological State Atom Type descriptor2.0928
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 descriptor0.0
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 descriptor0.0
PaDEL2D SdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor11.6018
PaDEL2D SssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor20.8249
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 descriptor0.201
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 descriptor0.0
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 descriptor0.201
PaDEL2D minwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor0.0257
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 descriptor0.0
PaDEL2D minHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor0.0
PaDEL2D minHBint5Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor0.0
PaDEL2D minHBint6Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor0.0
PaDEL2D minHBint7Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor0.0
PaDEL2D minHBint8Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptor0.0
PaDEL2D minHBint9Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptor0.0
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 descriptor0.0
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 descriptor0.0
PaDEL2D minHaaCHMinimum atom-type H E-State: :CH:Electrotopological State Atom Type descriptor0.6598
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 descriptor0.0
PaDEL2D minHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.0
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 descriptor0.6598
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 descriptor1.4866
PaDEL2D mindCH2Minimum atom-type E-State: =CH2Electrotopological State Atom Type descriptor0.0
PaDEL2D minssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.0
PaDEL2D mintCHMinimum atom-type E-State: #CHElectrotopological State Atom Type descriptor0.0
PaDEL2D mindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor0.0
PaDEL2D minaaCHMinimum atom-type E-State: :CH:Electrotopological State Atom Type descriptor1.6128
PaDEL2D minsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptor0.0
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 descriptor0.0257
PaDEL2D minaasCMinimum atom-type E-State: :C:-Electrotopological State Atom Type descriptor0.373
PaDEL2D minaaaCMinimum atom-type E-State: ::C:Electrotopological State Atom Type descriptor0.0
PaDEL2D minssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptor0.0
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 descriptor0.0
PaDEL2D mindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor11.6018
PaDEL2D minssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor5.1744
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 descriptor0.201
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 descriptor0.0
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 descriptor11.6018
PaDEL2D maxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.6128
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 descriptor0.0
PaDEL2D maxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHBint5Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHBint6Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHBint7Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHBint8Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptor0.0
PaDEL2D maxHBint9Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptor0.0
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 descriptor0.0
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 descriptor0.0
PaDEL2D maxHaaCHMaximum atom-type H E-State: :CH:Electrotopological State Atom Type descriptor0.6598
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 descriptor0.0
PaDEL2D maxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.0
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 descriptor0.6598
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 descriptor1.5071
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 descriptor0.0
PaDEL2D maxaaCHMaximum atom-type E-State: :CH:Electrotopological State Atom Type descriptor1.6128
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 descriptor0.0257
PaDEL2D maxaasCMaximum atom-type E-State: :C:-Electrotopological State Atom Type descriptor0.4634
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 descriptor0.0
PaDEL2D maxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor11.6018
PaDEL2D maxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor5.2275
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 descriptor0.201
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 descriptor42.3457
PaDEL2D meanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.4909
PaDEL2D hmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.6757
PaDEL2D gmaxMaximum E-StateElectrotopological State Atom Type descriptor11.6018
PaDEL2D hminMinimum H E-StateElectrotopological State Atom Type descriptor0.106
PaDEL2D gminMinimum E-StateElectrotopological State Atom Type descriptor0.0257
PaDEL2D LipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor3.5451
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 descriptor1.641
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 descriptor4.6018
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 descriptor22.8535
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 descriptor2.3323
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 descriptor4.2945
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 descriptor24.3147
PaDEL2D ETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor7.8809
PaDEL2D ETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.4636
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 descriptor0.0364
PaDEL2D ETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.6773
PaDEL2D ETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.9658
PaDEL2D ETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.4333
PaDEL2D ETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.6144
PaDEL2D ETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.9658
PaDEL2D ETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.244
PaDEL2D ETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.0629
PaDEL2D ETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.1811
PaDEL2D ETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.0
PaDEL2D ETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.48
PaDEL2D ETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.2343
PaDEL2D ETA_dPsi_BA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.0
PaDEL2D ETA_Shape_PShape index PExtended Topochemical Atom descriptor0.3867
PaDEL2D ETA_Shape_YShape index YExtended Topochemical Atom descriptor0.3807
PaDEL2D ETA_Shape_XShape index XExtended Topochemical Atom descriptor0.0
PaDEL2D ETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor20.5
PaDEL2D ETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.2059
PaDEL2D ETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor11.0
PaDEL2D ETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.6471
PaDEL2D ETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor9.5
PaDEL2D ETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.5588
PaDEL2D ETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-1.5
PaDEL2D ETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.0882
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 descriptor0.1176
PaDEL2D ETA_EtaComposite index EtaExtended Topochemical Atom descriptor12.3487
PaDEL2D ETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.7264
PaDEL2D ETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor27.8445
PaDEL2D ETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor15.4958
PaDEL2D ETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.9115
PaDEL2D ETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor3.4282
PaDEL2D ETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.2017
PaDEL2D ETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor8.0992
PaDEL2D ETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor4.671
PaDEL2D ETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.2748
PaDEL2D ETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.3147
PaDEL2D ETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.0185
PaDEL2D ETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.4008
PaDEL2D ETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.0236
PaDEL2D FMFComplexity of a moleculeFMF descriptor0.2
PaDEL2D fragCComplexity of a systemPaDEL Fragment Complexity descriptor17.06
PaDEL2D nHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor1
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 descriptor5
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 descriptor5
PaDEL2D nHBAcc_LipinskiNumber of hydrogen bond acceptors (using Lipinski's definition: any nitrogen; any oxygen)PaDEL HBond Acceptor Count descriptor5
PaDEL2D nHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor0
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 descriptor0
PaDEL2D HybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.3636
PaDEL2D IC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.6479
PaDEL2D IC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.6729
PaDEL2D IC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor2.8729
PaDEL2D IC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor3.1396
PaDEL2D IC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor3.3396
PaDEL2D IC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor4.0062
PaDEL2D TIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor49.4376
PaDEL2D TIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor80.1872
PaDEL2D TIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor86.1872
PaDEL2D TIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor94.1872
PaDEL2D TIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor100.1872
PaDEL2D TIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor120.1872
PaDEL2D SIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.3358
PaDEL2D SIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.5447
PaDEL2D SIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.5855
PaDEL2D SIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.6398
PaDEL2D SIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.6806
PaDEL2D SIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.8165
PaDEL2D CIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor3.259
PaDEL2D CIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor2.234
PaDEL2D CIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor2.034
PaDEL2D CIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor1.7673
PaDEL2D CIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor1.5673
PaDEL2D CIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.9007
PaDEL2D BIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.3239
PaDEL2D BIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.5254
PaDEL2D BIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.5647
PaDEL2D BIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.6171
PaDEL2D BIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.6564
PaDEL2D BIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.7875
PaDEL2D MIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor19.5064
PaDEL2D MIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor30.4233
PaDEL2D MIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor32.8233
PaDEL2D MIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor36.8222
PaDEL2D MIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor39.4886
PaDEL2D MIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor40.8933
PaDEL2D ZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor61.8385
PaDEL2D ZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor44.5489
PaDEL2D ZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor40.3351
PaDEL2D ZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor33.5539
PaDEL2D ZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor28.9526
PaDEL2D ZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor26.224
PaDEL2D Kier1First kappa shape index KappaShape Indices descriptor15.0588
PaDEL2D Kier2Second kappa shape index KappaShape Indices descriptor6.8053
PaDEL2D Kier3Third kappa (κ) shape index KappaShape Indices descriptor3.0625
PaDEL2D nAtomLCNumber of atoms in the largest chainLargest Chain descriptor3
PaDEL2D nAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor12
PaDEL2D nAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain descriptor0
PaDEL2D MLogPMannhold LogPMannhold LogP descriptor2.01
PaDEL2D McGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor1.7938
PaDEL2D MDEC_11Molecular distance edge between all primary carbonsMDE descriptor1.0677
PaDEL2D MDEC_12Molecular distance edge between all primary and secondary carbonsMDE descriptor1.0163
PaDEL2D MDEC_13Molecular distance edge between all primary and tertiary carbonsMDE descriptor6.8744
PaDEL2D MDEC_14Molecular distance edge between all primary and quaternary carbons MDE descriptor0.0
PaDEL2D MDEC_22Molecular distance edge between all secondary carbons MDE descriptor0.0
PaDEL2D MDEC_23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor3.5328
PaDEL2D MDEC_24Molecular distance edge between all secondary and quaternary carbons MDE descriptor0.0
PaDEL2D MDEC_33Molecular distance edge between all tertiary carbonsMDE descriptor8.098
PaDEL2D MDEC_34Molecular distance edge between all tertiary and quaternary carbons MDE descriptor0.0
PaDEL2D MDEC_44Molecular distance edge between all quaternary carbons MDE descriptor0.0
PaDEL2D MDEO_11Molecular distance edge between all primary oxygens MDE descriptor0.0
PaDEL2D MDEO_12Molecular distance edge between all primary and secondary oxygens MDE descriptor0.8082
PaDEL2D MDEO_22Molecular distance edge between all secondary oxygens MDE descriptor1.6688
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 descriptor0.003
PaDEL2D MLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.617
PaDEL2D MLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.624
PaDEL2D MLFER_SCombined dipolarity/polarizabilityMLFER descriptor2.76
PaDEL2D MLFER_EExcessive molar refractionMLFER descriptor1.018
PaDEL2D MLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor7.936
PaDEL2D MPC2Molecular path count of order 2Path Count descriptor23.0
PaDEL2D MPC3Molecular path count of order 3Path Count descriptor32.0
PaDEL2D MPC4Molecular path count of order 4Path Count descriptor41.0
PaDEL2D MPC5Molecular path count of order 5Path Count descriptor47.0
PaDEL2D MPC6Molecular path count of order 6Path Count descriptor42.0
PaDEL2D MPC7Molecular path count of order 7Path Count descriptor32.0
PaDEL2D MPC8Molecular path count of order 8Path Count descriptor15.0
PaDEL2D MPC9Molecular path count of order 9Path Count descriptor5.0
PaDEL2D MPC10Molecular path count of order 10Path Count descriptor0.0
PaDEL2D TPCTotal path count (up to order 10)Path Count descriptor271.0
PaDEL2D piPC1Conventional bond order ID number of order 1 (ln(1+x)Path Count descriptor3.091
PaDEL2D piPC2Conventional bond order ID number of order 2 (ln(1+x)Path Count descriptor3.6507
PaDEL2D piPC3Conventional bond order ID number of order 3 (ln(1+x)Path Count descriptor4.2592
PaDEL2D piPC4Conventional bond order ID number of order 4 (ln(1+x)Path Count descriptor4.7927
PaDEL2D piPC5Conventional bond order ID number of order 5 (ln(1+x)Path Count descriptor5.2675
PaDEL2D piPC6Conventional bond order ID number of order 6 (ln(1+x)Path Count descriptor5.423
PaDEL2D piPC7Conventional bond order ID number of order 7 (ln(1+x)Path Count descriptor5.418
PaDEL2D piPC8Conventional bond order ID number of order 8 (ln(1+x)Path Count descriptor4.7659
PaDEL2D piPC9Conventional bond order ID number of order 9 (ln(1+x)Path Count descriptor3.8408
PaDEL2D piPC10Conventional bond order ID number of order 10 (ln(1+x)Path Count descriptor0.0
PaDEL2D TpiPCTotal conventional bond order (up to order 10) (ln(1+x))Path Count descriptor6.9762
PaDEL2D R_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor3.9476
PaDEL2D PetitjeanNumberPetitjean numberPetitjean Number descriptor0.4286
PaDEL2D nRingNumber of ringsRing Count descriptor1.0
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 descriptor1.0
PaDEL2D n7RingNumber of 7-membered ringsRing Count descriptor0.0
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 descriptor0.0
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 descriptor0.0
PaDEL2D nF11RingNumber of 11-membered fused ringsRing Count descriptor0.0
PaDEL2D nF12RingNumber of 12-membered fused ringsRing Count descriptor0.0
PaDEL2D nFG12RingNumber of >12-membered fused ringsRing Count descriptor0.0
PaDEL2D nTRingNumber of rings (includes counts from fused rings)Ring Count descriptor1.0
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 descriptor1.0
PaDEL2D nT7RingNumber of 7-membered rings (includes counts from fused rings)Ring Count descriptor0.0
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 descriptor0.0
PaDEL2D nT11RingNumber of 11-membered rings (includes counts from fused rings)Ring Count descriptor0.0
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 descriptor0.0
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 descriptor0.2941
PaDEL2D nRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor10.0
PaDEL2D RotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.5882
PaDEL2D LipinskiFailuresNumber failures of the Lipinski's Rule Of 5Rule Of Five descriptor0
PaDEL2D topoRadiusTopological radius (minimum atom eccentricity)Topological descriptor4.0
PaDEL2D topoDiameterTopological diameter (maximum atom eccentricity)Topological descriptor7.0
PaDEL2D topoShapePetitjean topological shape index Topological descriptor0.75
PaDEL2D GGI1Topological charge index of order 1Topological Charge descriptor3.5
PaDEL2D GGI2Topological charge index of order 2Topological Charge descriptor2.4444
PaDEL2D GGI3Topological charge index of order 3Topological Charge descriptor1.8125
PaDEL2D GGI4Topological charge index of order 4Topological Charge descriptor1.8356
PaDEL2D GGI5Topological charge index of order 5Topological Charge descriptor0.875
PaDEL2D GGI6Topological charge index of order 6Topological Charge descriptor0.1224
PaDEL2D GGI7Topological charge index of order 7Topological Charge descriptor0.0
PaDEL2D GGI8Topological charge index of order 8Topological Charge descriptor0.0
PaDEL2D GGI9Topological charge index of order 9Topological Charge descriptor0.0
PaDEL2D GGI10Topological charge index of order 10Topological Charge descriptor0.0
PaDEL2D JGI1Mean topological charge index of order 1Topological Charge descriptor0.2059
PaDEL2D JGI2Mean topological charge index of order 2Topological Charge descriptor0.1063
PaDEL2D JGI3Mean topological charge index of order 3Topological Charge descriptor0.0625
PaDEL2D JGI4Mean topological charge index of order 4Topological Charge descriptor0.0612
PaDEL2D JGI5Mean topological charge index of order 5Topological Charge descriptor0.038
PaDEL2D JGI6Mean topological charge index of order 6Topological Charge descriptor0.0111
PaDEL2D JGI7Mean topological charge index of order 7Topological Charge descriptor0.0
PaDEL2D JGI8Mean topological charge index of order 8Topological Charge descriptor0.0
PaDEL2D JGI9Mean topological charge index of order 9Topological Charge descriptor0.0
PaDEL2D JGI10Mean topological charge index of order 10Topological Charge descriptor0.0
PaDEL2D JGTGlobal topological charge indexTopological Charge descriptor0.485
PaDEL2D SpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor57.6995
PaDEL2D SpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor75.5021
PaDEL2D SpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor115.3991
PaDEL2D SpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor6.7882
PaDEL2D EE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor57.6995
PaDEL2D VE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.009
PaDEL2D VE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.0005
PaDEL2D VE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-8.0031
PaDEL2D VR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor108.8646
PaDEL2D VR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor6.4038
PaDEL2D VR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor7.9732
PaDEL2D TopoPSATopological polar surface areaTPSA descriptor53.99
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 descriptor224.1722
PaDEL2D VAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.0875
PaDEL2D MWC2Molecular walk count of order 2 (ln(1+x)WalkCount descriptor4.3944
PaDEL2D MWC3Molecular walk count of order 3 (ln(1+x)WalkCount descriptor5.2523
PaDEL2D MWC4Molecular walk count of order 4 (ln(1+x)WalkCount descriptor6.142
PaDEL2D MWC5Molecular walk count of order 5 (ln(1+x)WalkCount descriptor7.0291
PaDEL2D MWC6Molecular walk count of order 6 (ln(1+x)WalkCount descriptor7.9241
PaDEL2D MWC7Molecular walk count of order 7 (ln(1+x)WalkCount descriptor8.8163
PaDEL2D MWC8Molecular walk count of order 8 (ln(1+x)WalkCount descriptor9.7114
PaDEL2D MWC9Molecular walk count of order 9 (ln(1+x)WalkCount descriptor10.6049
PaDEL2D MWC10Molecular walk count of order 10 (ln(1+x)WalkCount descriptor11.4998
PaDEL2D TWCTotal walk count (up to order 10)WalkCount descriptor105.3743
PaDEL2D SRW2Self-returning walk count of order 2 (ln(1+x)WalkCount descriptor3.5553
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 descriptor4.8442
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 descriptor6.375
PaDEL2D SRW7Self-returning walk count of order 7 (ln(1+x)WalkCount descriptor0.0
PaDEL2D SRW8Self-returning walk count of order 8 (ln(1+x)WalkCount descriptor8.0245
PaDEL2D SRW9Self-returning walk count of order 9 (ln(1+x)WalkCount descriptor0.0
PaDEL2D SRW10Self-returning walk count of order 10 (ln(1+x)WalkCount descriptor9.7365
PaDEL2D TSRWTotal self-return walk count (up to order 10) (ln(1+x))WalkCount descriptor9.9399
PaDEL2D MWMolecular weightPaDEL Weight descriptor260.0452
PaDEL2D AMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor8.6682
PaDEL2D WTPT_1Molecular IDPaDEL Weighted Path descriptor33.0068
PaDEL2D WTPT_2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.9416
PaDEL2D WTPT_3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor16.0581
PaDEL2D WTPT_4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor13.6335
PaDEL2D WTPT_5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor0.0
PaDEL2D WPATHWeiner path number Wiener Numbers descriptor472.0
PaDEL2D WPOLWeiner polarity number Wiener Numbers descriptor29.0
PaDEL2D XLogPXLogPXLogP descriptor0.918
PaDEL2D ZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor80.0
PaDEL3D TDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.274
PaDEL3D TDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.171
PaDEL3D TDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.163
PaDEL3D TDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.9169
PaDEL3D TDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.5781
PaDEL3D TDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.394
PaDEL3D TDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor5.941
PaDEL3D TDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor7.1026
PaDEL3D TDB9u3D topological distance based autocorrelation - lag 9 / unweightedAuto correlation 3D descriptor7.6424
PaDEL3D TDB10u3D topological distance based autocorrelation - lag 10 / unweightedAuto correlation 3D descriptor0.0
PaDEL3D TDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor157.5935
PaDEL3D TDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor233.8801
PaDEL3D TDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor425.76
PaDEL3D TDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor471.8404
PaDEL3D TDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor423.4234
PaDEL3D TDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor308.0883
PaDEL3D TDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor142.9683
PaDEL3D TDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor61.0418
PaDEL3D TDB9m3D topological distance based autocorrelation - lag 9 / weighted by massAuto correlation 3D descriptor7.7652
PaDEL3D TDB10m3D topological distance based autocorrelation - lag 10 / weighted by massAuto correlation 3D descriptor0.0
PaDEL3D TDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor345.5471
PaDEL3D TDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor492.1827
PaDEL3D TDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor881.4525
PaDEL3D TDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor935.3216
PaDEL3D TDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor861.9099
PaDEL3D TDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor777.1013
PaDEL3D TDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor542.0328
PaDEL3D TDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor452.8227
PaDEL3D TDB9v3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumesAuto correlation 3D descriptor237.555
PaDEL3D TDB10v3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumesAuto correlation 3D descriptor0.0
PaDEL3D TDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor10.5552
PaDEL3D TDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor18.437
PaDEL3D TDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor27.0724
PaDEL3D TDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor33.5887
PaDEL3D TDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor39.2191
PaDEL3D TDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor43.8657
PaDEL3D TDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor45.7542
PaDEL3D TDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor52.0942
PaDEL3D TDB9e3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor51.3453
PaDEL3D TDB10e3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor0.0
PaDEL3D TDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.2099
PaDEL3D TDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor3.0998
PaDEL3D TDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor5.5474
PaDEL3D TDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor6.0355
PaDEL3D TDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor5.8801
PaDEL3D TDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor6.0658
PaDEL3D TDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor5.029
PaDEL3D TDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor4.97
PaDEL3D TDB9p3D topological distance based autocorrelation - lag 9 / weighted by polarizabilitiesAuto correlation 3D descriptor3.3979
PaDEL3D TDB10p3D topological distance based autocorrelation - lag 10 / weighted by polarizabilitiesAuto correlation 3D descriptor0.0
PaDEL3D TDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor186.1226
PaDEL3D TDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor347.967
PaDEL3D TDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor466.8866
PaDEL3D TDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor596.0603
PaDEL3D TDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor731.4576
PaDEL3D TDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor879.2735
PaDEL3D TDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor1032.1861
PaDEL3D TDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1260.4145
PaDEL3D TDB9i3D topological distance based autocorrelation - lag 9 / weighted by first ionization potentialAuto correlation 3D descriptor1413.2181
PaDEL3D TDB10i3D topological distance based autocorrelation - lag 10 / weighted by first ionization potentialAuto correlation 3D descriptor0.0
PaDEL3D TDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor4.9182
PaDEL3D TDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor7.7109
PaDEL3D TDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor13.6333
PaDEL3D TDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor16.7319
PaDEL3D TDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor18.6671
PaDEL3D TDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor17.6887
PaDEL3D TDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor14.2738
PaDEL3D TDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor13.3243
PaDEL3D TDB9s3D topological distance based autocorrelation - lag 9 / weighted by I-stateAuto correlation 3D descriptor7.6424
PaDEL3D TDB10s3D topological distance based autocorrelation - lag 10 / weighted by I-stateAuto correlation 3D descriptor0.0
PaDEL3D TDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.5407
PaDEL3D TDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.7894
PaDEL3D TDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.3732
PaDEL3D TDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor1.5412
PaDEL3D TDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.5274
PaDEL3D TDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor1.511
PaDEL3D TDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor1.2195
PaDEL3D TDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor1.1704
PaDEL3D TDB9r3D topological distance based autocorrelation - lag 9 / weighted by covalent radiusAuto correlation 3D descriptor0.7826
PaDEL3D TDB10r3D topological distance based autocorrelation - lag 10 / weighted by covalent radiusAuto correlation 3D descriptor0.0
PaDEL3D PPSA_1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor424.5998
PaDEL3D PPSA_2Partial positive surface area * total positive charge on the molecule CPSA descriptor740.0467
PaDEL3D PPSA_3Charge weighted partial positive surface areaCPSA descriptor30.0716
PaDEL3D PNSA_1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor157.2671
PaDEL3D PNSA_2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-274.1052
PaDEL3D PNSA_3Charge weighted partial negative surface areaCPSA descriptor-30.174
PaDEL3D DPSA_1Difference of PPSA-1 and PNSA-1CPSA descriptor267.3327
PaDEL3D DPSA_2Difference of FPSA-2 and PNSA-2CPSA descriptor1014.1519
PaDEL3D DPSA_3Difference of PPSA-3 and PNSA-3CPSA descriptor60.2457
PaDEL3D FPSA_1PPSA-1 / total molecular surface areaCPSA descriptor0.7297
PaDEL3D FPSA_2PPSA-2 / total molecular surface areaCPSA descriptor1.2718
PaDEL3D FPSA_3PPSA-3 / total molecular surface areaCPSA descriptor0.0517
PaDEL3D FNSA_1PNSA-1 / total molecular surface areaCPSA descriptor0.2703
PaDEL3D FNSA_2PNSA-2 / total molecular surface areaCPSA descriptor-0.4711
PaDEL3D FNSA_3PNSA-3 / total molecular surface areaCPSA descriptor-0.0519
PaDEL3D WPSA_1PPSA-1 * total molecular surface area / 1000CPSA descriptor247.0606
PaDEL3D WPSA_2PPSA-2 * total molecular surface area /1000CPSA descriptor430.6087
PaDEL3D WPSA_3PPSA-3 * total molecular surface area / 1000CPSA descriptor17.4977
PaDEL3D WNSA_1PNSA-1 * total molecular surface area /1000CPSA descriptor91.5086
PaDEL3D WNSA_2PNSA-2 * total molecular surface area / 1000CPSA descriptor-159.4928
PaDEL3D WNSA_3PNSA-3 * total molecular surface area / 1000CPSA descriptor-17.5573
PaDEL3D RPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.1639
PaDEL3D RNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.1984
PaDEL3D RPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor4.6495
PaDEL3D RNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor2.8427
PaDEL3D THSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor473.1044
PaDEL3D TPSASum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSA descriptor108.7625
PaDEL3D RHSATHSA / total molecular surface area CPSA descriptor0.8131
PaDEL3D RPSATPSA / total molecular surface area CPSA descriptor0.1869
PaDEL3D GRAV_1Gravitational index of heavy atoms Gravitational Index descriptor1559.9318
PaDEL3D GRAV_2Square root of gravitational index of heavy atoms Gravitational Index descriptor39.496
PaDEL3D GRAV_3Cube root of gravitational index of heavy atoms Gravitational Index descriptor11.5976
PaDEL3D GRAVH_1Gravitational index - hydrogens included Gravitational Index descriptor1690.3757
PaDEL3D GRAVH_2Square root of hydrogen-included gravitational index Gravitational Index descriptor41.1142
PaDEL3D GRAVH_3Cube root of hydrogen-included gravitational index Gravitational Index descriptor11.9123
PaDEL3D GRAV_4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor3504.3906
PaDEL3D GRAV_5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor59.1979
PaDEL3D GRAV_6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor15.1893
PaDEL3D LOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.0595
PaDEL3D LOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.0496
PaDEL3D MOMI_XMoment of inertia along X axis Moment Of Inertia descriptor2205.0987
PaDEL3D MOMI_YMoment of inertia along Y axis Moment Of Inertia descriptor1416.5956
PaDEL3D MOMI_ZMoment of inertia along Z axis Moment Of Inertia descriptor984.7518
PaDEL3D MOMI_XYX/Y Moment Of Inertia descriptor1.5566
PaDEL3D MOMI_XZX/Z Moment Of Inertia descriptor2.2392
PaDEL3D MOMI_YZY/Z Moment Of Inertia descriptor1.4385
PaDEL3D MOMI_RRadius of gyration Moment Of Inertia descriptor5.9283
PaDEL3D geomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor5.4437
PaDEL3D geomDiameterGeometrical diameter (maximum geometric eccentricity)PaDEL Petitjean Shape Index descriptor9.0878
PaDEL3D geomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.6694
PaDEL3D RDF10uRadial distribution function - 010 / unweightedRDF descriptor5.4197
PaDEL3D RDF15uRadial distribution function - 015 / unweightedRDF descriptor5.7504
PaDEL3D RDF20uRadial distribution function - 020 / unweightedRDF descriptor7.5542
PaDEL3D RDF25uRadial distribution function - 025 / unweightedRDF descriptor9.144
PaDEL3D RDF30uRadial distribution function - 030 / unweightedRDF descriptor9.7458
PaDEL3D RDF35uRadial distribution function - 035 / unweightedRDF descriptor5.3821
PaDEL3D RDF40uRadial distribution function - 040 / unweightedRDF descriptor17.2883
PaDEL3D RDF45uRadial distribution function - 045 / unweightedRDF descriptor11.1578
PaDEL3D RDF50uRadial distribution function - 050 / unweightedRDF descriptor25.5795
PaDEL3D RDF55uRadial distribution function - 055 / unweightedRDF descriptor14.4676
PaDEL3D RDF60uRadial distribution function - 060 / unweightedRDF descriptor15.0528
PaDEL3D RDF65uRadial distribution function - 065 / unweightedRDF descriptor6.2631
PaDEL3D RDF70uRadial distribution function - 070 / unweightedRDF descriptor10.0388
PaDEL3D RDF75uRadial distribution function - 075 / unweightedRDF descriptor3.6855
PaDEL3D RDF80uRadial distribution function - 080 / unweightedRDF descriptor2.7216
PaDEL3D RDF85uRadial distribution function - 085 / unweightedRDF descriptor0.8387
PaDEL3D RDF90uRadial distribution function - 090 / unweightedRDF descriptor0.4629
PaDEL3D RDF95uRadial distribution function - 095 / unweightedRDF descriptor0.0
PaDEL3D RDF100uRadial distribution function - 100 / unweightedRDF descriptor0.0
PaDEL3D RDF105uRadial distribution function - 105 / unweightedRDF descriptor0.0
PaDEL3D RDF110uRadial distribution function - 110 / unweightedRDF descriptor0.0
PaDEL3D RDF115uRadial distribution function - 115 / unweightedRDF descriptor0.0
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 descriptor0.4575
PaDEL3D RDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor6.7186
PaDEL3D RDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.8327
PaDEL3D RDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor10.1091
PaDEL3D RDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor1.6499
PaDEL3D RDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor4.4553
PaDEL3D RDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor4.6308
PaDEL3D RDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor12.3813
PaDEL3D RDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor9.6755
PaDEL3D RDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor8.4948
PaDEL3D RDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor3.7179
PaDEL3D RDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor2.1193
PaDEL3D RDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor1.611
PaDEL3D RDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor0.4007
PaDEL3D RDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor0.1511
PaDEL3D RDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor0.0318
PaDEL3D RDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor0.0033
PaDEL3D RDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor0.0
PaDEL3D RDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor0.0
PaDEL3D RDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor0.0
PaDEL3D RDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor0.0
PaDEL3D RDF115mRadial distribution function - 115 / weighted by relative massRDF descriptor0.0
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 descriptor1.4692
PaDEL3D RDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor4.9093
PaDEL3D RDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor1.4626
PaDEL3D RDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor7.8333
PaDEL3D RDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor2.51
PaDEL3D RDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor3.0269
PaDEL3D RDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor5.1979
PaDEL3D RDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor7.7687
PaDEL3D RDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor9.9201
PaDEL3D RDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor6.0262
PaDEL3D RDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor4.1289
PaDEL3D RDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor1.5851
PaDEL3D RDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor2.36
PaDEL3D RDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor0.7832
PaDEL3D RDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor0.5111
PaDEL3D RDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor0.0854
PaDEL3D RDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor0.034
PaDEL3D RDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor0.0
PaDEL3D RDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor0.0
PaDEL3D RDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor0.0
PaDEL3D RDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor0.0
PaDEL3D RDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptor0.0
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 descriptor5.1166
PaDEL3D RDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor6.7188
PaDEL3D RDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor9.3421
PaDEL3D RDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor10.2332
PaDEL3D RDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor10.8264
PaDEL3D RDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor6.2781
PaDEL3D RDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor17.8882
PaDEL3D RDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor12.4562
PaDEL3D RDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor25.694
PaDEL3D RDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor16.2224
PaDEL3D RDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor15.3917
PaDEL3D RDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor7.0431
PaDEL3D RDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor9.9674
PaDEL3D RDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor3.6523
PaDEL3D RDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor2.5358
PaDEL3D RDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor0.7799
PaDEL3D RDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor0.4125
PaDEL3D RDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0
PaDEL3D RDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0
PaDEL3D RDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0
PaDEL3D RDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0
PaDEL3D RDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0
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 descriptor2.1641
PaDEL3D RDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor4.2226
PaDEL3D RDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor1.4978
PaDEL3D RDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor7.2551
PaDEL3D RDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor3.0779
PaDEL3D RDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor2.5553
PaDEL3D RDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor6.8367
PaDEL3D RDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor8.0806
PaDEL3D RDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor11.6217
PaDEL3D RDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor6.2028
PaDEL3D RDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor5.0789
PaDEL3D RDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor1.8037
PaDEL3D RDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor3.3102
PaDEL3D RDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor1.2745
PaDEL3D RDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor0.8119
PaDEL3D RDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor0.1726
PaDEL3D RDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor0.0738
PaDEL3D RDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor0.0
PaDEL3D RDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor0.0
PaDEL3D RDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor0.0
PaDEL3D RDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor0.0
PaDEL3D RDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptor0.0
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 descriptor6.545
PaDEL3D RDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor6.3668
PaDEL3D RDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor10.9705
PaDEL3D RDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor9.9837
PaDEL3D RDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor12.9723
PaDEL3D RDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor6.6338
PaDEL3D RDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor22.2195
PaDEL3D RDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor13.3166
PaDEL3D RDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor31.9785
PaDEL3D RDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor18.2174
PaDEL3D RDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor19.699
PaDEL3D RDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor8.6526
PaDEL3D RDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor13.7148
PaDEL3D RDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor4.9305
PaDEL3D RDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor3.5921
PaDEL3D RDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor1.2159
PaDEL3D RDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor0.6751
PaDEL3D RDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor0.0
PaDEL3D RDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor0.0
PaDEL3D RDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor0.0
PaDEL3D RDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor0.0
PaDEL3D RDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptor0.0
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 descriptor3.2852
PaDEL3D RDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor8.4665
PaDEL3D RDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor7.7147
PaDEL3D RDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor12.1947
PaDEL3D RDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor9.0902
PaDEL3D RDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor9.8133
PaDEL3D RDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor11.4526
PaDEL3D RDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor10.4765
PaDEL3D RDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor22.6611
PaDEL3D RDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor17.0399
PaDEL3D RDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor14.0946
PaDEL3D RDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor6.1869
PaDEL3D RDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor6.5412
PaDEL3D RDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor1.6876
PaDEL3D RDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor1.3584
PaDEL3D RDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor0.265
PaDEL3D RDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor0.14
PaDEL3D RDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor0.0
PaDEL3D RDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor0.0
PaDEL3D RDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor0.0
PaDEL3D RDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor0.0
PaDEL3D RDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptor0.0
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 descriptor5.6258
PaDEL3D L2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor4.389
PaDEL3D L3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.9955
PaDEL3D P1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.511
PaDEL3D P2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.3986
PaDEL3D E1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.4811
PaDEL3D E2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.4658
PaDEL3D E3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.4064
PaDEL3D TuT total size index / unweightedPaDEL WHIM descriptor11.0103
PaDEL3D AuA total size index / unweightedPaDEL WHIM descriptor34.661
PaDEL3D VuV total size index / unweightedPaDEL WHIM descriptor70.2506
PaDEL3D KuK global shape index / unweightedPaDEL WHIM descriptor0.3644
PaDEL3D DuD total accessibility index / unweightedPaDEL WHIM descriptor1.3533
PaDEL3D L1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor5.5482
PaDEL3D L2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor3.4069
PaDEL3D L3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.3859
PaDEL3D P1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.594
PaDEL3D P2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.3647
PaDEL3D E1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.7345
PaDEL3D E2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.1763
PaDEL3D E3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.0624
PaDEL3D TmT total size index / weighted by relative massPaDEL WHIM descriptor9.341
PaDEL3D AmA total size index / weighted by relative massPaDEL WHIM descriptor22.3578
PaDEL3D VmV total size index / weighted by relative massPaDEL WHIM descriptor38.9928
PaDEL3D KmK global shape index / weighted by relative massPaDEL WHIM descriptor0.438
PaDEL3D DmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.9732
PaDEL3D L1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor4.4179
PaDEL3D L2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor4.1798
PaDEL3D L3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.6311
PaDEL3D P1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.4787
PaDEL3D P2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.4529
PaDEL3D E1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.4401
PaDEL3D E2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.3216
PaDEL3D E3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.1636
PaDEL3D TvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor9.2288
PaDEL3D AvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor23.8917
PaDEL3D VvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor44.7738
PaDEL3D KvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.3974
PaDEL3D DvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.9252
PaDEL3D L1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor5.4363
PaDEL3D L2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor4.4932
PaDEL3D L3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.9245
PaDEL3D P1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.5009
PaDEL3D P2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.414
PaDEL3D E1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.4591
PaDEL3D E2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.4972
PaDEL3D E3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.3505
PaDEL3D TeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor10.854
PaDEL3D AeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor33.6061
PaDEL3D VeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor67.0419
PaDEL3D KeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.3722
PaDEL3D DeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.3068
PaDEL3D L1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.629
PaDEL3D L2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.4863
PaDEL3D L3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.755
PaDEL3D P1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.469
PaDEL3D P2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.4545
PaDEL3D E1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.3825
PaDEL3D E2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.4572
PaDEL3D E3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.2355
PaDEL3D TpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor9.8703
PaDEL3D ApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor27.6494
PaDEL3D VpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor53.1995
PaDEL3D KpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.3853
PaDEL3D DpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.0752
PaDEL3D L1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor5.7899
PaDEL3D L2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor4.4699
PaDEL3D L3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.0341
PaDEL3D P1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.5127
PaDEL3D P2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.3958
PaDEL3D E1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.5096
PaDEL3D E2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.4832
PaDEL3D E3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.439
PaDEL3D TiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor11.294
PaDEL3D AiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor36.4905
PaDEL3D ViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor74.5485
PaDEL3D KiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.3627
PaDEL3D DiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.4318
PaDEL3D L1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor5.5215
PaDEL3D L2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor4.422
PaDEL3D L3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.9587
PaDEL3D P1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.5065
PaDEL3D P2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.4056
PaDEL3D E1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.4734
PaDEL3D E2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.4809
PaDEL3D E3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.3749
PaDEL3D TsT total size index / weighted by relative I-statePaDEL WHIM descriptor10.9023
PaDEL3D As_descriptorA total size index / weighted by relative I-statePaDEL WHIM descriptor33.9496
PaDEL3D VsV total size index / weighted by relative I-statePaDEL WHIM descriptor68.2609
PaDEL3D KsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.3681
PaDEL3D DsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.3292
Designed by R.P. Vivek-Ananth, M Karthikeyan and Ajaya Kumar Sahoo