Penicillamine

Penicillamine



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.86273005
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor167.876919716592
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor123.423648
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.48708249766695
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor6.38364245160799
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor186.618933070196
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.92827947368421
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor151.967558157183
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor88.2171788947368
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.69707907663158
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor3.47514619883041
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor227.293457060072
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.6938263125
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor156.441804637261
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor89.8613486562501
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.55902432356072
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor3.62708976337449
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor198.36072456087
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.85651645454546
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor155.248151965813
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor64.4238600000001
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.41489278381132
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor3.75479330340441
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor164.159739698665
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.65683803636363
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor174.358951129043
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor40.0956316363636
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.826760695918674
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor3.13855218855219
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor96.6832314245653
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.93913890909092
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor181.769315364373
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor9.04744145454547
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.568525654593454
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor3.40142162364385
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor60.9455338837407
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.718464
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor184.917652024249
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.016064
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.444612904849
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor31.0837444309303
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.024880484969393
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.1062265475
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.44810711493223
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor67.76607984
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.354058180240128
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor2.86859613149672
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor50.1104165448785
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.017981474499636
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.020553718552632
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.152328075574278
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-10.6085410505263
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.003017958196148
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.492135070722932
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.312964593742899
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.001171725670865
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0285506040625
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.215079981360202
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor16.42835169125
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.087459501474802
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.741838247551821
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor11.7045723976111
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.003804505948879
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.004143935454545
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.797339545358963
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-28.9904195400001
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.185471422107545
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.229699409648612
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-28.4667125820734
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.001302897560434
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.004695261136364
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.06029855715414
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor5.54502715636365
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.036499107058512
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.263024936002688
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.545525264643685
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.002891187263142
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0536465475
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.325268616216342
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-9.77691111272727
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.084224493754199
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-1.33551836884506
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor4.59535479825542
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.00785974686977
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0372683025
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.486804616481822
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor41.6334657600001
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.158120074741922
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.765354962086572
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor37.3126257047107
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor9.68956259668714
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor10.1977967089053
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor-0.0417
PaDEL2DALogp2Square of AlogPALOGP descriptor0.00173889
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor6.3084653609802
PaDEL2DAMRMolar refractivityALOGP descriptor37.2238
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor7.4525524796
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor7.15360521576688
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor21.738723
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor9.73697523716416
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.850522282042139
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.481757409437128
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.366559789519629
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.236602540378444
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.166666666666667
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.149454240936838
Pybel1DatomsNumber of atomsConstitutional descriptor20
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor157.254601
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor3357.53839433184
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2468.47296
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor29.741649953339
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor127.67284903216
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor3732.37866140392
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor150.63731
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor2887.38360498648
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1676.126399
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor32.244502456
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor66.0277777777778
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor4318.57568414137
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor246.202442
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor5006.13774839234
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor2875.563157
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor49.888778353943
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor116.066872427984
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor6347.54318594784
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor345.686724
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor6830.91868649576
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor2834.64984
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor62.255282487698
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor165.210905349794
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor7223.02854674128
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor421.126092
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor9589.74231209739
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor2205.25974
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor45.4718382755271
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor172.62037037037
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor5317.57772835109
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor261.991584
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor5998.38740702431
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor298.565568
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor18.761346601584
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor112.246913580247
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor2011.20261816344
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor47.029248
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1294.42356416974
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor7.112448
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor3.112290333943
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor7
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor217.586211016512
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.49760969938786
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.12453095
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor28.9621422986445
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1355.3215968
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor7.08116360480255
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor57.3719226299344
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor1002.20833089757
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.341648015493087
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.390520652499998
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor2.89423343591127
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-201.562279960001
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.057341205726815
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-9.35056634373571
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-5.94632728111509
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.037495221467673
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.91361933
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor6.88255940352646
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor525.70725412
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor2.79870404719368
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor23.7388239216583
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor374.546316723556
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.167398261750687
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.182333160000002
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-35.0829399957944
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-1275.57845976
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-8.160742572732
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor10.1067740245389
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-1252.53535361123
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.071659365823891
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.258239362500003
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-3.31642064347767
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor304.976493600001
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-2.00745088821817
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-14.4663714801479
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-30.0038895554027
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.095409179683699
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.77033606749999
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor10.7338643351393
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-322.63806672
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor2.77940829388858
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-44.072106171887
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor151.646708342429
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.055018228088388
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.260878117499997
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor3.40763231537275
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor291.43426032
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.10684052319345
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor5.357484734606
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor261.188379932975
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor9.69418213271972
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor6.53514517976747
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.705755912315883
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.376154367344351
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.301849829910821
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.130531670151814
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.068768342825665
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor4.04021564074524
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.323170898340898
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.330386311387961
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor10.7628774902775
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor4.37005775278928
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor31.9720714318415
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 descriptor118.616627402473
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.402310876706134
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.726378089418218
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.774293156017495
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.774293156017495
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.724293156017495
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.524293156017495
Pybel1DbondsNumber of bondsConstitutional descriptor19
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor14.603277
PaDEL2DC1SP2Doubly bound carbon bound to one other carbon PaDEL Carbon Types descriptor1
PaDEL2DC1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types descriptor2
PaDEL2DC2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor1
PaDEL2DC3SP3Singly bound carbon bound to three other carbons PaDEL Carbon Types descriptor1
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor7.65470053837925
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 descriptor5.45737601984303
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor6.35180321084295
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.85405927549702
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor2.56202134325485
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.00923493875481
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 descriptor2.46957187818277
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.62219795892985
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 descriptor1.02714605814457
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.30531670151814
RDKit2DChi4nSimilar to Hall Kier Chi4v, 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 descriptor0.302170402365556
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor0.412610056953992
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor2.58316941397235
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor1.18257422272016
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor0.975488750216347
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.975488750216347
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor1.19158515496072
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor2.05597077393819
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor0.34059
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor41.9192
Pybel1DdbondsNumber of double bondsConstitutional descriptor1
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.40816586258567
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 descriptor14.0297222222222
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 descriptor14.9886111111111
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.56766078987444
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.952418694077795
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.04248368213562
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor176.737428761011
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor514.252376682341
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor62.5597488896482
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.42791596619789
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.48086851856482
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.878416361253856
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.514192258870628
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.526026130867757
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.379673442823019
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.373805992493808
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.522674565794726
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.500480751665142
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.370755162981605
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.431148214249993
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.517518914293681
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.484528556910182
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.404925346745425
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.429211799918898
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.483471041410303
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.283084581912889
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.46282538946505
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.524115744713
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.088216694344595
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.263752342896387
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.47602960048427
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.496916725489372
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.224576616359363
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor50
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.868358520092107
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor19.7256501674079
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor19.7256501674079
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor17.7574559369556
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor18.0958383514106
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor16.8220850683267
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor21.9538890934726
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor21.5726263876441
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor20.1391458031866
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor16.8200912527585
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor16.7581685703174
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_VSA6MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor13.8474743993812
RDKit2DEState_VSA8MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor12.628789148013
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor10.8401948720029
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor4.39999
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.48889
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor6.25
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 descriptor4.75
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.69444
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.16667
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.52778
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.01111
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-3.25
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.36111
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.16586
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.16586
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.19829
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.19664
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.59
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.94445
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.42414
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.59
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.74615
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor8.90974
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.55995
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.55995
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor3.14803
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor0.95145
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor2.9026
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor12.05777
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor3.85405
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.98997
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.06222
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.06222
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.34978
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.10572
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.32251
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.51765
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.65909
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptor0.11364
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.22727
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor149.051049592
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.297049831655804
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.350829817254277
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.071206079620273
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.77777777777778
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor2.11111111111111
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.11111111111111
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.702950168344196
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.830217198657816
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.072470465384727
RDKit1Dfr_Al_COONumber of aliphatic carboxylic acidsConstitutional descriptor1
RDKit1Dfr_C_ONumber of carbonyl OConstitutional descriptor1
RDKit1Dfr_COONumber of carboxylic acidsConstitutional descriptor1
RDKit1Dfr_COO2Number of carboxylic acidsConstitutional descriptor1
RDKit1Dfr_NH2Number of Primary aminesConstitutional descriptor1
RDKit1Dfr_SHNumber of thiol groupsConstitutional descriptor1
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.8
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor8.04
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.73438748454012
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.952220065327831
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.26291397036784
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor1.03743700448646
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.11354926403926
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.912889711904509
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.15956942590199
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.728148064462285
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.395579999964227
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.04004631254254
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.628093121226651
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.79489506166177
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.417645666523976
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.878285452646175
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.780489262094461
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.753265813374435
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.83502232784353
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor1.73049741310902
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.95730980562449
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.729830468738511
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.70284612982722
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.02652546816283
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.994407114148698
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.817343969173162
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.791615079219095
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.864540705129163
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.02056924511138
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.840478661214199
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor1.15933448184648
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.16403550585644
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.212977328242738
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.924515197019924
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.294986417590785
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2.15292681937657
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.567014858909278
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.669633364128399
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor6.23240842532002
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor3.77867337302392
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.649364157752664
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor4
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor1.77777777777778
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor0.75
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor10.2510725308642
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor-0.895061728395061
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor665.097373439782
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor25.7894818373651
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor8.72894474241061
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor1407.99301902797
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor37.5232330567072
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor11.2081387989563
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor796.319083543717
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor28.2191262009247
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor9.26891802397992
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-0.22
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor15
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor4
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor3
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor9
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor138.127
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.713441358024691
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.211612654320988
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.8
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.73875868091501
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor3.1393538721672
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor3.34643934467102
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor3.34643934467102
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor3.13034293992665
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor2.26595732094918
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.003132238229826
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor50.0703106176662
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.5
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.148148148148148
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.075
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.723148148148148
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor8.78
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor2.57720166839136
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor2.71742498567671
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.287465495526884
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.271501845020971
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor9
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor2.72222222222222
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor2.88
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.317001653072771
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.239363948281211
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.292232866325115
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.271154048224178
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.301154345470063
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.96769051999687
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.97042257880232
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.45396809414218
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.36887674407861
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.99683564988968
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor2.89388542623368
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.49239016781038
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.62951310925649
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.7195866053144
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.62748269386192
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.54131866077564
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.61888938764416
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.66946927843687
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.34252701519552
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.05578790533677
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.0852639366914
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.567120584493538
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.895712598069417
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.05843172357908
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.06564789130444
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.831580942922657
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor59.6497326980702
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor1.56310786179698
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.20238137488022
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.14288911822567
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor0.807
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.9842
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.722713987358216
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.19348947166556
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.105191165766358
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.156546476874179
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.008523904726905
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.171559553232108
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.006245499744801
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.047094165258683
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.268770893288234
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.148524911688089
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.242427357905878
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.247020140631932
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.258606723827923
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.233575635659077
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.152911245643299
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.03901035618752
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.550608126385926
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.427801336722565
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.523844476582227
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.080073805833645
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.568079743591411
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.052366244550183
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.044200449387322
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.041639569706114
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.081825998633178
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.103087879607125
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.091691170156272
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.010886464377224
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.116203010781302
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.505020155154716
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.224616406384803
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.144274408905033
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.237883202407799
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.465565143235496
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.091704581903442
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.315900067038022
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.350837934368522
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.336166165791268
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.614370284636493
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.446593479734552
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.26680471108606
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.744608172859504
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor10.1720601851852
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.480048070770497
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 descriptor2.56172839506173
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 descriptor2.68518518518519
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor10.2510725308642
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 descriptor3.2510725308642
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 descriptor3.17206018518519
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor10.1720601851852
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor10.2510725308642
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.713441358024691
PaDEL2DmaxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor7.31353910762936
PaDEL2DmaxHBint3Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor4.8482985399639
PaDEL2DmaxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor3.34617893032296
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.632013031550069
PaDEL2DmaxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.632013031550069
PaDEL2DmaxHsNH2Maximum atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.47295524691358
PaDEL2DmaxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.713441358024691
PaDEL2DmaxHsSHMaximum atom-type H E-State: -SHElectrotopological State Atom Type descriptor0.326422325102881
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.321391827728211
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.88108367626886
PaDEL2DmaxsNH2Maximum atom-type E-State: -NH2Electrotopological State Atom Type descriptor5.34104938271605
PaDEL2DmaxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type descriptor8.42273919753086
PaDEL2DmaxsSHMaximum atom-type E-State: -SHElectrotopological State Atom Type descriptor0.450637860082305
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor1.1508
PaDEL2DMDEC.11Molecular distance edge between all primary carbonsMDE descriptor0.5
PaDEL2DMDEC.13Molecular distance edge between all primary and tertiary carbonsMDE descriptor1.63299316185545
PaDEL2DMDEC.14Molecular distance edge between all primary and quaternary carbons MDE descriptor2
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor1
PaDEL2DMDEC.34Molecular distance edge between all tertiary and quaternary carbons MDE descriptor1.4142135623731
PaDEL2DMDEO.11Molecular distance edge between all primary oxygens MDE descriptor0.5
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.94410150891632
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.72498751497006
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor21.7265442135784
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor29.9183505395504
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor30.1270564625033
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor30.1270564625033
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor27.5338996055709
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor19.1037845789101
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.646990740740741
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.321391827728211
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor10.2510725308642
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor-0.895061728395061
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-1.01851851851852
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor5.34104938271605
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.326422325102881
PaDEL2DminHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor7.31353910762936
PaDEL2DminHBint3Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor1.74343775799548
PaDEL2DminHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor2.7493701125932
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.331388031550069
PaDEL2DminHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.632013031550069
PaDEL2DminHsNH2Minimum atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.47295524691358
PaDEL2DminHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.713441358024691
PaDEL2DminHsSHMinimum atom-type H E-State: -SHElectrotopological State Atom Type descriptor0.326422325102881
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.480048070770497
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.88108367626886
PaDEL2DminsNH2Minimum atom-type E-State: -NH2Electrotopological State Atom Type descriptor5.34104938271605
PaDEL2DminsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type descriptor8.42273919753086
PaDEL2DminsSHMinimum atom-type E-State: -SHElectrotopological State Atom Type descriptor0.450637860082305
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptor-0.68252743484225
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptor-0.153163580246914
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor-0.895061728395061
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.524
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor1.115
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor1.13
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.768
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor5.115
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor0.735
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.57
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor0.1067
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor38.6762
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor149.215
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor4.17425516783366
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor556.732779883051
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.28541696283021
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor1.90167661370885
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor433.114542581768
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor1.47942392912085
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor292.758913828809
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.637386916167665
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor12
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor10
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor6
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.969607843137255
Pybel2DMRmolar refractivityMolecular property descriptor38.5952
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.01422068463219
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.56773347242011
PaDEL2DMWMolecular weightPaDEL Weight descriptor149.051049592
Pybel2DMWMolecular weightPaDEL Weight descriptor149.21134
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor10.1732474784789
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor3.71357206670431
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor4.44265125649032
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor5.30330490805908
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor6.06145691892802
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor6.92264389147589
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor7.68570306123455
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor8.54733434832822
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor9.31154225248515
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 $(n1nnnc1) originally presented in JOELibAcidic Group Count descriptor1
PaDEL2DnAtomNumber of atomsAtom Count descriptor20
PaDEL2DnAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain descriptor4
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor9
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor3
PaDEL2DnBaseNumber of basic groups. The list of basic groups is defined by this SMARTS [$([NH2]-[CX4])], [$([NH](-[CX4])-[CX4])], [$(N(-[CX4])(-[CX4])-[CX4])], [$([*;+;!$(*~[*;-])])], [$(N=C-N)], and [$(N-C=N)] originally presented in JOELibBasic Group Count descriptor1
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor8
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor19
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 descriptor18
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor18
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor7
PaDEL2DnCNumber of carbon atomsAtom Count descriptor5
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 descriptor11
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor3
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor3
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor3
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor3
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor3
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor3
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor2
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 descriptor3
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 descriptor4
PaDEL2DnHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor2
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor3
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 descriptor9
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor3
PaDEL2DnHsNH2Count of atom-type H E-State: -NH2Electrotopological State Atom Type descriptor1
PaDEL2DnHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type descriptor1
PaDEL2DnHsSHCount of atom-type H E-State: -SHElectrotopological State Atom Type descriptor1
PaDEL2DnNNumber of nitrogen atomsAtom Count descriptor1
PaDEL2DnONumber of oxygen atomsAtom Count descriptor2
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor3
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.495936972390086
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.76392099732466
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor2
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor7
PaDEL2DnSNumber of sulphur atomsAtom Count descriptor1
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptor2
PaDEL2DnsNH2Count of atom-type E-State: -NH2Electrotopological State Atom Type descriptor1
PaDEL2DnsOHCount of atom-type E-State: -OHElectrotopological State Atom Type descriptor1
PaDEL2DnsSHCount of atom-type E-State: -SHElectrotopological State Atom Type descriptor1
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptor1
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptor1
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor3
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor3
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor4
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor2
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor54
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.524976997017923
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.514334563347314
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.527897260792983
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.492909298854141
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.528155244216743
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.514102698816118
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.534102896980042
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.288256775069563
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.297749832664845
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.35010384125553
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.320713309501135
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.285309246078466
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.296583497692934
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.287694750745963
RDKit3DPBFPlane of Best FitGeometrical descriptor0.56748401709166
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor10.8401948720029
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor6.04184082914796
RDKit2DPEOE_VSA14MOE Charge VSA Descriptor 14MOE-type descriptor5.96930528795185
RDKit2DPEOE_VSA2MOE Charge VSA Descriptor 2MOE-type descriptor4.79453718407182
RDKit2DPEOE_VSA4MOE Charge VSA Descriptor 4MOE-type descriptor12.628789148013
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor13.8474743993812
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor4.74702245321756
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.5
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor2.30258509299405
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor2.70805020110221
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor2.56494935746154
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor2.30258509299405
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor243.889813377015
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor375.677878127118
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor491.775824257725
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor129.341660292935
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-152.758581922087
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-31.0046045463131
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor306.079089053946
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor361.493794760255
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor31.5551443433352
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.488090597769992
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.17777777777778
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor2.00571800180889
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor5.93613764426744
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor7.74722273071563
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.536103053326625
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor1.79494183082945
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor6.91450446165554
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor5.6530231010496
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor1.33345886841431
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor4.88802356032767
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor5.12038579742778
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor4.63274602102466
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor4.12637583527221
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor5.17775782168192
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor4.71724384493306
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor4.19960499989685
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor3.33735550761372
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor4.34217248812593
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.542273240098459
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor1.39658892165826
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor2.39694193674781
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor3.4259643077613
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.962580071035596
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor11.8326277700804
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor14.6607089864111
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor6.06735528648343
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor5.48613610859113
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor14.0967254174333
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor11.4586112393094
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor5.38166128333719
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor8.09594697455119
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor10.0084616245248
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor3.00599901760873
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor4.16792232624423
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor8.18559119915212
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor7.99016712876861
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor2.87098853062806
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor11.1133268940148
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor13.8320349625623
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor2.41067332826665
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor3.51515738418855
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor18.0953948024029
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor10.4659859994341
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor2.84373533868057
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor8.42957778849002
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor11.1356865482818
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor2.94003531024146
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor3.3447555563659
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor8.55140814899169
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor8.40007666446759
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor2.53807702458665
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor3.22543291931676
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor3.70577409740877
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor0.84670020969425
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor0.946793031456064
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor5.37323141293752
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor2.76679842322053
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor0.802673419937849
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor5.50216536331512
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor7.74075190776547
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor0.295809190526524
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor1.00289391206983
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor6.22727645627272
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor5.28992614055686
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor0.699836970725518
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor3.3470744155803
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor4.46243528674291
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor0.218977751405333
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor0.790794514884696
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor4.0157660258068
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor3.2295021253979
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor0.571192635767869
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor0.599160873941879
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor0.980737913925785
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor0.004736278673339
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor0.107207122289199
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor0.247005502794124
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor0.672472481284557
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor0.049355675443492
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor0.000691983106843
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor0.001132674208549
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor5.47002478284111E-06
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor0.000123815690877
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor0.000285271690204
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor0.00077665217658
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor5.70018756484799E-05
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor2.29813703092696E-26
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor3.76171111245779E-26
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor1.81664355520115E-28
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor4.11202847873561E-27
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor9.47412485435105E-27
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor2.57933049159707E-26
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor1.89308264847392E-27
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor1.47209334483249E-70
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor2.4095995231398E-70
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor1.16366815884158E-72
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor2.63399861533354E-71
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor6.06874000919638E-71
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor1.65221446750372E-70
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor1.21263194079957E-71
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor1.81874026894372E-136
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor2.97700937250051E-136
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor1.43768745888435E-138
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor3.25424971647721E-137
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor7.4978002415542E-137
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor2.04127611576313E-136
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor1.49818117844322E-137
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor4.33393028330998E-224
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor7.09400418162559E-224
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor3.42590820821963E-226
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor7.75464844349906E-225
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor1.78667312094832E-224
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor4.8642175717818E-224
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor3.5700604918761E-225
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.652328462006401
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.279646293670148
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor8.48963353902874
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.25
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.875
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.234735869408929
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor6.08287227065272
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.347671537993599
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor19.684
Pybel1DsbondsNumber of single bondsConstitutional descriptor18
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor1.86602540378444
PaDEL2DSC.4Simple cluster, order 4ChiCluster descriptor0.288675134594813
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.666666666666667
PaDEL2DSC.6Simple cluster, order 6ChiCluster descriptor0.166666666666667
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor10.2510725308642
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor-0.895061728395061
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor24.0148611111111
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor1.51281893004115
PaDEL2DSHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type descriptor7.31353910762936
PaDEL2DSHBint3Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3Electrotopological State Atom Type descriptor14.3858405196982
PaDEL2DSHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type descriptor6.09554904291616
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor1.29478909465021
PaDEL2DSHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.632013031550069
PaDEL2DSHsNH2Sum of atom-type H E-State: -NH2Electrotopological State Atom Type descriptor0.47295524691358
PaDEL2DSHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.713441358024691
PaDEL2DSHsSHSum of atom-type H E-State: -SHElectrotopological State Atom Type descriptor0.326422325102881
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor154.499750299401
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.402310876706134
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.726378089418218
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.774293156017495
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.774293156017495
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.724293156017495
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.524293156017495
RDKit2DSlogP_VSA1MOE logP VSA Descriptor 1MOE-type descriptor5.73366747716219
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor12.628789148013
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor21.8646959651581
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor4.79453718407182
RDKit2DSlogP_VSA5MOE logP VSA Descriptor 5MOE-type descriptor13.8474743993812
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.708608697709572
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.484617461944467
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor1.26639003911251
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-2.25863241582564
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor1.55601838755305
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-0.95973470918803
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.26785714285714
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor9.90106457891253
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor18.5980944359648
RDKit2DSMR_VSA4MOE MR VSA Descriptor 4MOE-type descriptor5.73366747716219
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor24.6363376817468
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor12.7477383233533
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor7.65470053837925
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor3.85405927549702
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor4.39871747423554
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor2.36602540378444
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor1
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor34.8063030354882
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor35.7070591439111
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor32.3777796850017
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor46.1664106010532
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor42.5361999165044
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor41.23802630499
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor32.3723249492268
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor39.4513003184449
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor39.4513003184449
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor35.3574431337068
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor36.0839838365345
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor33.3627497154226
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor44.4096964998554
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor43.2499617956165
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor40.4915659756216
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor33.3584360603379
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor2.69935873711777
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor2.95534180126148
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor2.33333333333333
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor28.1490784793966
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor28.1490784793966
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor25.7219336746563
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor26.1947052200911
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor24.6028552325146
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor31.5403242863628
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor32.7816887753376
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor28.7667348283661
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor24.600261436738
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor19.3921568627451
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.425269066802705
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor4.38347781316055
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor4.38347781316055
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor3.92860479263408
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor4.00933153739273
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor3.70697219060251
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor4.93441072220616
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4.80555131062406
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor4.49906288618017
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor3.7064928955931
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor19.7256501592225
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor19.7256501592225
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor17.7574558665989
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor18.0958383029278
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor16.8220848620571
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor21.9538890926138
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor21.5726263855542
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor20.139145797901
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor16.820091046042
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.70189460806326
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.72951486927414
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.82583327424472
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.62344265753913
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor5.04024389142775
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.57912302780689
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.23301351154717
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.25769838348092
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.31070800985067
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.99571392869657
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor4.01182630992797
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.00228914367821
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.7396762810776
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.84115352155986
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor2.70165684293883
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.45753991604169
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor3.68619741128874
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.40545458784129
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.70423698723352
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.83898208514965
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor2.51064538565776
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.34568606896198
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor3.26775412311587
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.31478225646351
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.23012745767187
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.30262880784164
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor2.33355279310305
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.25910129081779
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor2.66745019107927
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.01354661819793
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.99581866657658
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.07132341006934
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor1.74876760803189
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.4594731851262
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor2.06124608477765
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.43718081203096
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.74851211514026
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.85430339475057
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.41486815522561
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.21745535779615
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.72321482619781
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.26254084944308
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.959233978315867
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20764482296209
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.39034692024639
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.574320236500849
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.648954389416528
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.484508344109941
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.65485837128602
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.62694791565573
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.7961617442314
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.80497504612417
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.71476857419085
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.81899872594461
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.11227486973095
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.08164364933203
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.3602513336998
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.4050727782446
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor0.956365441545608
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.40371289574605
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.760318560430899
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.63133726218756
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.24962972258435
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.05826267053271
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor0.849268372897455
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.13454068594835
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.549047322665973
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.455020619552531
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.885993782399579
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.05413724097824
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.465362461332731
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.02461014596172
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.210112006239296
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.149670093195092
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.520288426246314
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.446752390800871
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.127828919183127
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.562970050302429
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.144011610689901
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.285188294108132
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.31279642951248
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.289810548273173
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.164653116050865
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.39511627514855
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.394907472667852
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.488554950358432
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.10826029810647
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.122369870718197
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.537152565410898
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.15937692158256
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943918426802621
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.1506985881589
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.083923070518691
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.399277245508981
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.606060606060605
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.270913901892937
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor8.85037430393924
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor2.83321334405622
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor4.17438726989564
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor5.68017260901707
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor7.25063551189868
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptor3.76216735253772
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor20.2844136926438
PaDEL2DSsNH2Sum of atom-type E-State: -NH2Electrotopological State Atom Type descriptor5.34104938271605
PaDEL2DSsOHSum of atom-type E-State: -OHElectrotopological State Atom Type descriptor8.42273919753086
PaDEL2DSsSHSum of atom-type E-State: -SHElectrotopological State Atom Type descriptor0.450637860082305
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptor-0.68252743484225
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptor-0.153163580246914
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor26.4969135802469
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor11.3546694484022
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor-0.895061728395061
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor10.0714178431906
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor188.54382503247
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor132.885064273711
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.39221951016243
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.520116920108465
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor4.34771039483031
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.2683656956972
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor321.754533177972
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor17.1834016763033
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor339.567648788037
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor229.407562378718
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor3.78877794046539
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.8124203328795
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor8.37631268900197
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.21011636186828
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor485.759440992606
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor24.2923525341533
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor476.024772433875
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor215.844133385284
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor4.50696771579699
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.01116112900571
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor11.6692914151746
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.08338783614291
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor526.025850872435
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor28.3397037494117
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor637.842329384705
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor155.989494828428
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor3.15178714490816
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor0.815540246628808
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor11.9862163606607
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.68008333146222
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor372.370766929334
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor34.9726230411459
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor793.875269838806
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor41.0609227989167
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor2.50492664692281
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor0.717358259559189
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor15.3969989009616
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.37206014682798
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor273.590195242505
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor36.5383926493616
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor1005.67537125451
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor5.52586802413185
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor2.41802901590989
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor0.556902799106258
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor5.43850389752205
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.43850389752205
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor169.049065237194
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor5.65299153459014
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor284.037347747126
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor5.77527312080812
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor34.7751736183002
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor62.787077443344
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor66.9287868934203
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor66.9287868934203
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor62.6068587985329
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor45.3191464189835
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor4.64857137249763
PaDEL2DtopoDiameterTopological diameterTopological descriptor4
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor102.12
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor2
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor1
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.80590800292366
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor45
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor3.98898404656427
RDKit2DTPSATopological polar surface areaMolecular property descriptor63.32
Pybel2DTPSATopological polar surface areaMolecular property descriptor102.12
PaDEL2DTPSATopological polar surface areaMolecular property descriptor151.383401599756
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor5.67415676111292
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor9.07863588097876
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor5.629002595975
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor4.66649812592855
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor79.1614561821844
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 descriptor139.486160796222
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor4.16992500144231
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor1.87013015808904
PaDEL2DVC.4Valence cluster, order 4ChiCluster descriptor0.387298334620742
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.322154646569567
PaDEL2DVC.6Valence cluster, order 6ChiCluster descriptor0.111803398874989
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor20.4482289452057
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.060644455057826
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.060644455057826
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0465644581575
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.050064050410422
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.000218510912413
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.245448754361551
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.21020205479275
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.094637390181984
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.000398791643663
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.006738272784203
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.006738272784203
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.005173828684167
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.005562672267825
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor2.4278990268097E-05
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.02727208381795
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.023355783865861
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.010515265575776
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.43101826291814E-05
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-2.52245436573076
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-2.52245436573076
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-2.76022595640362
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-2.69500687662289
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-7.58580714205443
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-1.26420038406742
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-1.40371744065264
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-2.12193237236433
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-7.04436432642059
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor21.5164882749591
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor13.2219975954499
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor15.2299336204362
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor6.35180321084295
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor3.00923493875481
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor3.62219795892985
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor1.30531670151814
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor0.412610056953992
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor1.55205606493066
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor1.19833071054286
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor0.57613950274626
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor56.326497417123
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor56.326497417123
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor39.0888895896652
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor39.6855417716
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor42.9252391865052
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor59.753372442977
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor29.1930378102355
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor85.3214887899924
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor42.9012817197362
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor6.25849971301366
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor6.25849971301366
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor4.34320995440724
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor4.40950464128889
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor4.7694710207228
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor6.63926360477522
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor3.24367086780395
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor9.48016542111027
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.76680907997069
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor3.62804856414004
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor3.62804856414004
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor3.2992544456055
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor3.31288824082281
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor3.38351398106744
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor3.68120306860117
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor3.03653722471982
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor4.0017837086416
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor3.38301153216413
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor20.5461615899013
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor-0.646990740740741
RDKit2DVSA_EState10VSA EState Descriptor 10MOE-type descriptor3.98314814814815
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor10.1720601851852
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor8.34372685185185
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor5.21759259259259
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor-1.01851851851852
RDKit2DVSA_EState6VSA EState Descriptor 6MOE-type descriptor-0.902006172839506
RDKit2DVSA_EState8VSA EState Descriptor 8MOE-type descriptor3.32320987654321
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor20.4715991027329
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor13.9841972407355
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor56.3180426465195
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-66.5142562096819
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-13.5000481447594
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor86
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor10
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor133.27318631528
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor157.401898998758
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor13.739764595724
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor16.1049848587412
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.78944276208236
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor9.44629561093282
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor4.70626738450567
PaDEL2DWTPT.5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor2.40868924780839
PaDEL2DXLogPXLogPXLogP descriptor-1.883
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor40
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor30.5034059422531
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor21.1110914861929
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor20.7430216870036
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor20.7430216870036
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor19.4464432585374
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor15.12451516365
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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.