Dichloroacetic acid

Dichloroacetic acid



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.92158025
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor166.330680433412
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor414.4876715
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor2.15727922621225
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor11.8971574455114
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor293.740595389427
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.04025485714286
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor151.975235072436
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor201.200868428571
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor2.05672747085714
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor4.9729570840682
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor307.102566945084
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.6829473
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor161.126042885338
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor284.4259755
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor2.04897901
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor7.16544734034446
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor272.960801610223
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor10.790217
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor176.881339085919
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor291.143283
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.2139110335
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor7.04012345679012
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor210.21431912191
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.244288
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor179.198935608143
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor24.161088
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.11727679494967
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.23045267489712
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor93.8019908481347
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.052683977104167
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.2074496875
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor0.922639320729187
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor154.7299825
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.389181790159188
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor5.20759030635574
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor43.1965675208267
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.031690652413883
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.087704080357143
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.11773173543508
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-11.0162754285714
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.065656639420991
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.909209179785311
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor5.37260542376043
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.005066256687167
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0233913875
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.438375748991337
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-24.4144253
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.035747104131838
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.59346898338668
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-13.5826735892478
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.012651503848473
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0148330625
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.10207094246225
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor7.28262050000001
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.121369622178063
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-4.60674820911446
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-5.49120025851099
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.013150268478535
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.033540270833334
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.233584938448062
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-118.640904333333
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.229298539280271
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.15113295737438
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-10.2127233630213
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.81231132281006
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.76943089764678
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor0.9652
PaDEL2DALogp2Square of AlogPALOGP descriptor0.93161104
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor3.72227733898892
PaDEL2DAMRMolar refractivityALOGP descriptor22.6195
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor15.992898083
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.77864293762089
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor10.817586
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor2.58324098208663
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.859116756396542
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.528546882018367
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.414672311952097
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.333333333333333
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.15494274123542
Pybel1DatomsNumber of atomsConstitutional descriptor8
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor79.372642
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1330.6454434673
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor3315.901372
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor17.258233809698
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor95.1772595640908
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor2349.92476311542
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor63.281784
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1063.82664550705
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1408.406079
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor14.397092296
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor34.8106995884774
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor2149.71796861559
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor96.829473
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1611.26042885338
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor2844.259755
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor20.4897901
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor71.6544734034446
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor2729.60801610223
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor86.321736
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1415.05071268735
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor2329.146264
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor9.711288268
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor56.320987654321
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1681.71455297528
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor24.732864
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor537.596806824429
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor72.483264
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor3.351830384849
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor3.69135802469136
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor281.405972544404
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.421471816833332
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.6595975
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor7.38111456583349
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1237.83986
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor3.1134543212735
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor41.6607224508459
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor345.572540166614
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.22183456689718
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.613928562500001
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.824122148045562
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-77.1139280000001
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.459596475946937
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-6.36446425849718
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor37.608237966323
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.050662566871667
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.233913875
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-4.38375748991337
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-244.144253
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.357471041318375
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor15.9346898338668
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-135.826735892478
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.101212030787785
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.118664500000002
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.816567539697999
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor58.2609640000001
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.9709569774245
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-36.8539856729157
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-43.9296020680879
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.039450805435604
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.100620812500001
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.700754815344186
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-355.922713
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.687895617840813
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor6.45339887212315
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-30.6381700890639
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor2.6134972945347
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.50329969561484
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.700099832201468
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.405142683798536
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.289199804609156
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.140007815949246
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor3.25758616123349
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.378451241199314
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.328707228263593
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor8.1830619967313
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor4.07099562930332
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor34.9698530657551
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.9
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor60.5684250302886
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.666666666666667
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.916666666666667
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.916666666666667
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.791666666666667
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.416666666666667
Pybel1DbondsNumber of bondsConstitutional descriptor7
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor3.984414
PaDEL2DC1SP2Doubly bound carbon bound to one other carbon PaDEL Carbon Types descriptor1
PaDEL2DC1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types descriptor1
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor5.15470053837925
RDKit2DChi0nSimilar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor2.6887411011719
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.20059899320881
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.64273441009184
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor1.15284185804871
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.02571341899268
RDKit2DChi2nSimilar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.638934168109091
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.73519882765493
RDKit2DChi3nSimilar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor0.186677087932328
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.560031263796984
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor1
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor0.25
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor0.25
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.625
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor1.75
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor3
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor1.10859
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor26.3728
Pybel1DdbondsNumber of double bondsConstitutional descriptor1
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.62284541246816
PaDEL2DDELSSum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor9.70679012345679
PaDEL2DDELS2Sum of all atoms intrinsic state differences. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor10.9938271604938
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.53124180249268
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor2.01725900812906
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.38463660695185
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor-36.8616728701242
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor402.89309176931
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor95.2947979671914
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.40912860857096
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.46497093232025
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.30764629136708
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.565427694625584
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.604695823557524
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.628651892261992
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.544136053088974
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.535768357914031
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.572877144626809
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.460838895384602
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.633867403258348
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.565490466235035
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.28370553531161
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.710185945700994
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.618502862527001
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.531886699481184
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.649333075318456
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.42355031458423
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.361055512700119
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.104901580555458
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.13031460816188
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.254857388129924
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.360207088212255
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.197474320664023
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor24
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.851896186556029
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor10.0001041435185
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor10.0001041435185
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor7.92737100728521
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor8.34527903511473
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor6.51128301423592
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor10.9181990768892
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor8.37266119030632
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor9.79650475209675
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor6.55289829535364
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor10.8055749782019
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor4.79453718407182
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor28.3084071753057
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor3.09524
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.51587
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor5
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor1.5
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor3.5
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.83333
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.25
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.58333
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptor0.01587
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-2
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.33333
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.54309
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.54309
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.1263
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.27863
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.96309
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor1.18413
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.42
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.96309
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor1.05782
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor3.48275
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.27128
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.27128
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor2.648
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor1.08037
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor1.56235
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor6.13075
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor2.64272
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.58046
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.04521
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.04521
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.44133
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.18006
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.26039
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.43566
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.67692
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.32308
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor127.943184664
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.539281013375812
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.463065674368995
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.100638171049492
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.66666666666667
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.83333333333333
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor1.83333333333333
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.460718986624188
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.395606637252507
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.102460383201334
RDKit1Dfr_Al_COONumber of aliphatic carboxylic acidsConstitutional descriptor1
RDKit1Dfr_alkyl_halideNumber of alkyl halidesConstitutional descriptor2
RDKit1Dfr_C_ONumber of carbonyl OConstitutional descriptor1
RDKit1Dfr_COONumber of carboxylic acidsConstitutional descriptor1
RDKit1Dfr_COO2Number of carboxylic acidsConstitutional descriptor1
RDKit1Dfr_halogenNumber of halogensConstitutional descriptor2
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.5
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor5.04
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.58516824711832
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.16394788495403
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.51841693458167
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.596352512028495
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.49009121425776
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.869461029648491
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.556271212130861
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.933853769584063
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.91077324471747
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.35984326961048
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor1.05896231730654
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.968962536619014
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.472339172300758
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1.10964611030159
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.665722456818531
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.931998722581831
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.424408759973909
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.8159553546773
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.2164467367026
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor2.14628790206925
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.90525391554988
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.746501639927629
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.09621419249748
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.125792894010737
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor2.23608880177225
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.71605408012825
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.006692617632999
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.92253636255634
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor4.57238951315393
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor2.69062701614326
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.699376942891169
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor2
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor0.888888888888889
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor9.78086419753086
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor-0.595336076817558
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor563.207542058284
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor23.7319940598822
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor8.25827778672879
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor1140.87898446505
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor33.7769001606875
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor10.449123449183
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor589.865598171308
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor24.2871488275447
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor8.38656961042442
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor0.05
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor4
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor2
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor1
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor6
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor126.926
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.80108024691358
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.155714163237311
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.5
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor2
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.75
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor2.75
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor2.375
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor1.25
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.003402375989709
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor13.6096404744368
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.4
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.148148148148148
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.548148148148148
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor6.05
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor2.26303189672837
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor2.29691358024691
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.431627711420374
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.455796444484644
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor6
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor2.22222222222222
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor3
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.37257595252464
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.423450463989387
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.433269119559756
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.456709627441847
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.403576037193729
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.01026091878939
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.07176457498702
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.14879636821085
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.99218451962946
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.93466048226711
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor2.01538604773514
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.82551630079923
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.783998156584066
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.739128078233106
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.23699399955937
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.915179210181739
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.773722491485762
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.715571975907734
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.846164744790886
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.442432299539353
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.440476276234455
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.314322214206666
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.328626608570974
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.401106735677994
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.428913043700875
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.358804866479008
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor44.6664814482293
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor0.535255315500686
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.267670784805
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.15254443769195
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor0.8747
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.103
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.601523540093114
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.42277277644558
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.127603206139138
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.0711967729239
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.168704294705401
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.174593070172138
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.124375748632576
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.096163140401298
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.112756918469689
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.475132307004732
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.157787294392022
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.091851944350263
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.305989697661486
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.314438724389365
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.240139498646024
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.071501975629635
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.110629300279095
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.047066640752706
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.311858430294024
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.884621857347733
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.127121217579695
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.249606601501138
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.161679061740374
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.253170370262839
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.766760923878042
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.58918105902766
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.413076457790656
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.236424418632276
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor9.43518518518519
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.479238019166605
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.26200274348422
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.87654320987654
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor9.78086419753086
PaDEL2DMAXDPMaximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.78086419753086
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.43518518518519
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor9.43518518518519
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor9.78086419753086
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.80108024691358
PaDEL2DmaxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor7.83525710638622
PaDEL2DmaxHBint3Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor0.535770490927027
PaDEL2DmaxHCHnXMaximum atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.500154320987654
PaDEL2DmaxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.500154320987654
PaDEL2DmaxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.80108024691358
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.336517270222805
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptor0.668810013717421
PaDEL2DmaxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type descriptor8.07253086419753
PaDEL2DmaxsssCHMaximum atom-type E-State: >CH-Electrotopological State Atom Type descriptor0.095679012345679
PaDEL2DmaxwHBdMaximum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.500154320987654
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor0.7096
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor1
PaDEL2DMDEO.11Molecular distance edge between all primary oxygens MDE descriptor0.5
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor3.11522633744856
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.70126092814371
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor31.985796166
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor39.236481079
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor39.236481079
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor34.736481079
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor18.240295114
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor1.20987654320988
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.336517270222805
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor9.78086419753086
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor-0.595336076817558
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-1.28703703703704
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor0.668810013717421
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.80108024691358
PaDEL2DminHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor7.83525710638622
PaDEL2DminHBint3Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor0.535770490927027
PaDEL2DminHCHnXMinimum atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.500154320987654
PaDEL2DminHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.500154320987654
PaDEL2DminHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.80108024691358
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.479238019166605
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptor0.668810013717421
PaDEL2DminsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type descriptor8.07253086419753
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptor0.095679012345679
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor-0.595336076817558
PaDEL2DminwHBdMinimum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.500154320987654
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.915
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.401
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.406
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.374
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor3.228
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor0.733
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.24
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor0.8747
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor23.1298
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor128.942
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor3.57356185664872
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor370.733549628194
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.49784811171781
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor1.93543231954879
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor247.510776778974
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor1.29214190972217
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor191.550769243444
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.796226497005988
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor6
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor4
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.11274509803922
Pybel2DMRmolar refractivityMolecular property descriptor23.0918
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.13501456664239
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.769142224709953
PaDEL2DMWMolecular weightPaDEL Weight descriptor127.943184664
Pybel2DMWMolecular weightPaDEL Weight descriptor128.94208
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor8.60575336839572
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor3.13549421592915
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor3.76120011569356
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor4.46590811865458
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor5.14166355650266
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor5.83773044716594
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor6.52649485957079
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor7.22037383672395
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor7.91242312147371
PaDEL2DnAcidNumber 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 descriptor1
PaDEL2DnAtomNumber of atomsAtom Count descriptor8
PaDEL2DnAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain descriptor2
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor6
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor3
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor5
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor7
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor1
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor1
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor1
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor6
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor6
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor4
PaDEL2DnCNumber of carbon atomsAtom Count descriptor2
PaDEL2DnClNumber of chlorine atomsAtom Count descriptor2
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor1
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor1
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor2
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor4
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor2
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor1
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor1
PaDEL2DnHBDon_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 descriptor1
PaDEL2DnHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor1
PaDEL2DnHBint3Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor2
PaDEL2DnHCHnXCount of atom-type H E-State: CHnXElectrotopological State Atom Type descriptor1
PaDEL2DnHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor1
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor6
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor1
PaDEL2DnHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type descriptor1
PaDEL2DnONumber of oxygen atomsAtom Count descriptor2
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor2
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.523710690487883
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.649041887953609
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor1
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor4
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptor2
PaDEL2DnsOHCount of atom-type E-State: -OHElectrotopological State Atom Type descriptor1
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptor1
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor1
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor4
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor1
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor36
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1
PaDEL2DnwHBdCount of E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor1
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor2
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.621085140946916
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.637197629656429
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.580738104747827
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.615633642659591
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.622179413039837
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.637806418294565
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.602384024795819
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.242222092183623
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.22732827134357
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.334312530268599
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.282812714032787
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.248826194580775
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.226456067560142
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.279217514729561
RDKit3DPBFPlane of Best FitGeometrical descriptor0.482690485044166
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor5.10652739484071
RDKit2DPEOE_VSA12MOE Charge VSA Descriptor 12MOE-type descriptor4.83626969025006
RDKit2DPEOE_VSA14MOE Charge VSA Descriptor 14MOE-type descriptor5.96930528795185
RDKit2DPEOE_VSA3MOE Charge VSA Descriptor 3MOE-type descriptor4.79453718407182
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor23.201879780465
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.333333333333333
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor1.94591014905531
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor2.19722457733622
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor1.94591014905531
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor190.761364974576
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor236.413192857232
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor364.249514931353
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor253.033190742081
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-217.272594811468
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-47.2199037227268
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor216.171517871957
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor185.620496957842
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor48.0748942444646
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.533044820291045
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.23809523809524
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor1.76568949566254
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor1.61363481181932
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor1.91988638233667
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.151704686525439
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor0.354445952296695
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor2.85399045090092
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor1.38777326875128
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.30440199328954
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor1.19044147309518
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor1.17269430123569
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor1.19285511384742
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor1.0670951455595
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor1.62971142470239
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor1.14211255540582
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor1.10084846579609
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor0.859430475533975
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor1.09398803640907
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.10746351722908
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.371159500013883
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor0.686872313316847
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor0.906192829163431
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.254278434506502
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor3.13181806602777
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor3.31834337227375
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor1.64227435440151
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor0.920570365776223
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor7.12364283749946
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor2.45398021840919
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor1.04018615389947
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor2.38904813521989
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor1.97827669651728
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor7.78976209309231
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor1.38397368454479
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor4.51689837942882
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor1.44195260323229
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor1.30563425460673
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor1.23884418459842
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor1.48505953596922
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor1.56387081419203
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor0.351108179435422
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor1.91997085306198
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor1.0364279653459
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor0.356804745595006
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor0.356902732635863
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor0.359600364793082
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor0.426909668751285
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor0.145105030610596
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor0.449153529534018
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor0.258423262574189
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor0.1240732214524
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor0.70730898408687
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor0.823512711597581
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor0.14666918265681
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor0.308627781745339
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor0.354143597816845
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor0.592134593597432
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor0.174992367719136
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor1.36798867505019E-08
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor1.59273540782143E-08
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor2.83669210157724E-09
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor5.96909299517156E-09
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor6.84940304809521E-09
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor1.14523275735353E-08
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor3.38448376375486E-09
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor5.1030869753864E-38
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor5.94147266211257E-38
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor1.0581875991195E-38
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor2.22668515274168E-38
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor2.55507228395909E-38
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor4.27212774083985E-38
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor1.26253347913063E-38
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor3.67163366738359E-89
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor4.27484602266649E-89
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor7.61358219852951E-90
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor1.60208364327368E-89
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor1.83835577673503E-89
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor3.07376458999963E-89
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor9.08383582434231E-90
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor5.09520452392845E-162
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor5.93229520343437E-162
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor1.05655307624664E-162
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor2.22324571741297E-162
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor2.55112560749698E-162
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor4.26552882537912E-162
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor1.26058331466914E-162
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor1.36376582862384E-256
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor1.58781879034667E-256
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor2.82793551219732E-257
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor5.95066699246927E-257
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor6.82825961488427E-257
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor1.14169753652537E-256
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor3.37403619541789E-257
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.459001642838141
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.382776520932016
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor12.590702045878
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.2
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.8
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.354477741762297
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor23.6111398417691
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.540998357161859
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor8.824
Pybel1DsbondsNumber of single bondsConstitutional descriptor6
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor0.666666666666667
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.333333333333333
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor9.78086419753086
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor-0.595336076817558
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor19.1910150891632
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor0.80108024691358
PaDEL2DSHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type descriptor7.83525710638622
PaDEL2DSHBint3Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3Electrotopological State Atom Type descriptor1.07154098185405
PaDEL2DSHCHnXSum of atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.500154320987654
PaDEL2DSHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.500154320987654
PaDEL2DSHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.80108024691358
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor61.6100874251497
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.666666666666667
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.916666666666667
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.916666666666667
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.791666666666667
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.416666666666667
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor23.201879780465
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor15.9121023730426
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor4.79453718407182
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.916557945761611
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.609590196947488
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor1.8209006927531
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-1.69669862042142
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor1.28135648754916
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-0.631411696640841
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.79411764705882
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor9.90106457891253
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor29.1711850684169
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor4.83626969025006
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor6.3698119760479
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor5.15470053837925
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor2.64273441009184
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor2.48803387171258
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor1.33333333333333
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor14.9360021568118
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor16.0796263872419
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor11.1894438647766
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor23.5330134626064
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor16.7558765115107
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor20.2241639530528
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor11.3001147563979
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor20
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor20
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor15.5470407873195
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor16.4860198518735
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor12.4033776599453
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor22.4018810489921
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor16.8444640714272
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor19.8032228219589
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor12.4961931877705
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor1.33333333333333
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor14.5615528128088
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor14.5615528128088
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor11.7901194490373
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor12.3863199170883
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor9.86264626717404
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor16.8255379743658
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor12.5743509572363
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor14.5823807201002
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor9.91662286659232
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor8.90196078431373
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.332271371435254
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor3.33333333333333
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor3.33333333333333
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.59117346455325
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.74766997531225
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor2.06722960999088
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor3.73364684149868
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.8074106785712
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor3.30053713699315
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.08269886462841
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor10
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor10
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor7.9262800512867
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor8.34460829209468
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor6.50517227876483
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor10.9181574210925
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor8.37167018334
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor9.79637612820598
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor6.54711620172838
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.52836743525136
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.50243506743498
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.03883943400405
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.36364776312557
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor5.39100517534446
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.35033376898938
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.64902090580164
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.62696541928829
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.03772729965826
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.33390613491782
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor4.36578604547185
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.34405913202426
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.9407148189972
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.96489689670273
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor2.95146116060278
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.30538922155689
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor2.85604202239213
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.34023923948465
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.26547705753824
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.19122957127449
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.74467582894041
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.26379679903853
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.897119341563786
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.09085589253002
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.03848659651069
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.15162384661155
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.994720004940705
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.676367752910413
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.746943920542551
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.534059948148574
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.350535806195421
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.420483878375907
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.11076929638589
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.259583822309209
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.624329959607559
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.214270613095254
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.354429250216516
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.365414280609451
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.595439747647366
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.7385760106223
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.19926501876528
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.75196219774591
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.33805683693892
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.3549109135408
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.32638827498798
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.5751358625698
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.28625280056005
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.5401773726561
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.33805683693892
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.3549109135408
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.32638827498798
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.5751358625698
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.28625280056005
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.5401773726561
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.354429250216516
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.365414280609451
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor0.595439747647366
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.7385760106223
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor0.19926501876528
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.75196219774591
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.350535806195421
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.420483878375907
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor0.11076929638589
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.259583822309209
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor0.624329959607559
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.214270613095254
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.03848659651069
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.15162384661155
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.994720004940705
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.676367752910413
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.746943920542551
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.534059948148574
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.26547705753824
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.19122957127449
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.74467582894041
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.26379679903853
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.897119341563786
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.09085589253002
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.9407148189972
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.96489689670273
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor2.95146116060278
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.30538922155689
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor2.85604202239213
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.34023923948465
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.64902090580164
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.62696541928829
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor3.03772729965826
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.33390613491782
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor4.36578604547185
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.34405913202426
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.52836743525136
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.50243506743498
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor4.03883943400405
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.36364776312557
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor5.39100517534446
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.35033376898938
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor7.62608275807238
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor2.39789527279837
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor3.55534806148941
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor4.87519732320115
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor6.24416690066374
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptor1.33762002743484
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor9.08011653313911
PaDEL2DSsOHSum of atom-type E-State: -OHElectrotopological State Atom Type descriptor8.07253086419753
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptor0.095679012345679
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor18.6913580246914
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor6.15313779767963
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor-0.595336076817558
PaDEL2DSwHBdSum of E-States for weak hydrogen bond donorsElectrotopological State Atom Type descriptor0.500154320987654
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor12.5949478186333
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor207.661154542488
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor321.575585860049
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor3.18558161385511
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.743944516397883
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor6.41902779819344
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.38677398233482
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor466.088284361651
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor23.6443584913429
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor388.907585568485
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor765.94985231002
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor5.26478854698185
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor1.26568518223201
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor16.736384564923
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.41600935479233
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor694.771664169983
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor34.0246556252509
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor549.409076775017
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor982.864226731878
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor3.95879215571064
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.3902565094628
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor22.0955838154812
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.11577295469544
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor689.664881751204
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor33.831723695629
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor723.430794325982
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor104.882760666516
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor4.72797653397702
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor1.04599947947403
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor5.05019146011588
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.04682548068527
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor398.858939050521
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.23669137491281
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor215.365732081235
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.25136892945458
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor16
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor22
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor22
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor19
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor10
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor3.70011258197688
PaDEL2DtopoDiameterTopological diameterTopological descriptor3
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor37.3
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor2
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.5
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.23599033838218
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor21
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor3.29583686600433
RDKit2DTPSATopological polar surface areaMolecular property descriptor37.3
Pybel2DTPSATopological polar surface areaMolecular property descriptor37.3
PaDEL2DTPSATopological polar surface areaMolecular property descriptor253.838976532804
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor3.10948970943087
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor7.91753635394363
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor3.15987106734375
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.03048591206912
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor63.6070416401101
PaDEL2DVABCVan 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 descriptor88.5145581937222
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor3.58496250072116
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.423858372148518
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.067763092717894
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor6.74629407718437
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor2.22044604925031E-16
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor2.22044604925031E-16
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.073749353654348
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.07746434937325
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.075589127339255
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.242942026395097
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.320468751267118
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.055224703861222
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.070378116283698
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor3.70074341541719E-17
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor3.70074341541719E-17
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.012291558942391
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.012910724895542
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.012598187889876
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.040490337732516
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.05341145854452
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.009204117310204
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.011729686047283
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-21.6261920334703
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-21.6261920334703
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-1.56424982868567
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-1.53476247392766
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-1.54946569464199
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-0.848959463166473
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-0.682782304392859
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-1.73780693525679
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-1.59232374743064
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor6.69530087089768
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor8.25787352098034
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor6.61378723292773
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor4.20059899320881
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor2.02571341899268
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor1.73519882765493
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor0.560031263796984
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor0.437030743168017
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor15.3185435292828
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor15.3185435292828
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor14.0390531564259
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor14.4461962168292
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor13.1863442822921
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor899.328384819228
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor20.2732083180788
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor16.7990686638206
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor13.1871454473804
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor2.5530905882138
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor2.5530905882138
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.33984219273765
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.40769936947154
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor2.19772404704868
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor149.888064136538
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor3.37886805301314
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor2.79984477730343
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.19785757456339
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor1.63743845394172
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor1.63743845394172
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.58510577439353
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.6022586853894
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor1.5475090620205
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor4.08098894739575
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor1.80558013624482
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor1.69279406891712
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.5475455152209
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor6.29314348485761
RDKit2DVSA_EState10VSA EState Descriptor 10MOE-type descriptor9.5570987654321
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor8.14814814814815
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor7.72685185185185
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor-1.20987654320988
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor6.39192692759662
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor6.08802701235155
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor118.724364531819
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-101.945324538331
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-22.155801167005
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor29
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor4
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor101.428694053766
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor87.0940111878975
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor22.5569667456247
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor10.5236458801224
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.75394098002041
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor9.30142365790023
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor4.65071182895011
PaDEL2DXLogPXLogPXLogP descriptor0.571
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor22
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor32
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor28.25
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor28.25
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor26
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor17.75
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DISCLAIMER

NeurotoxKb is a comprehensive knowledgebase of potential environmental neurotoxicants specific to mammals compiled from well-established resources based on the observed neurotoxic endpoints in published literature. The presence of any of the potential neurotoxicants in publicly available chemical compilations, regulatory lists, and guidelines worldwide is reported here solely to support future research on neurotoxicity of environmental chemicals. We do not claim responsibility for any errors or omission in compiled evidence supporting the neurotoxicity of chemicals in our resource, and hence, users are advised to exercise their own informed decision in using the compiled list of potential neurotoxicants in our resource. Further, this work on the compilation of a resource on potential neurotoxicants and their toxicological endpoints is solely based on our scientific understanding of the topic, and this does not necessarily reflect the views or policies of our employers or funders.