Tetrakis(hydroxymethyl)phosphonium sulfate

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.57834372340425
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor170.320533371155
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor153.121403848198
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.60562037694417
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor11.1978590040439
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor181.301406685302
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.37253545454546
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor151.526826006218
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor156.544542251273
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor2.05930847381818
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor3.56397306397306
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor235.751338840306
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.25195275675676
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor158.454306250612
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor109.377474668108
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.62655387749719
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor6.17500834167501
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor188.018361422952
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.730271
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor157.600269316214
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor56.8656812579999
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.16741418830816
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor3.19264403292181
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor149.581194923619
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.39504618181819
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor179.282190555444
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor31.7049455454547
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.617074198490544
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor6.09090909090909
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor81.659409993726
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.636032
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor185.006526914883
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor6.05304000000002
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.474664598566
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2.66666666666667
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor48.0603731624425
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 descriptor0.0443391297401066
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.203969743775464
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.21263164296084
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor78.3999002712513
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.512170510756292
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor5.42278216913268
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor45.2303127653063
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.0259649109161577
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0313759565414215
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.145458298749939
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor14.2673542717654
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.155382764744444
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-1.57284620145308
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor6.04550563060226
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-9.5470351849918e-05
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00905180596576659
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.0381602672591616
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-21.5075427921987
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.201862315168599
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.925474737410501
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-4.83463323494296
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.00278383401793091
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0189326870755997
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.851628500620559
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-11.1550999012545
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.213978573348167
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.39417651632437
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-20.6533173797398
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.00911774202342785
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.010339418700358
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.106931377940341
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.02427604102369
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.0481659184864237
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.287225508407398
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-2.28567896223847
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.0188754212239891
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0157412118605705
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.357068982787079
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor20.1530489000952
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.12648039237175
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.369765998465904
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor18.5411587953649
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.0441906486842865
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.091114064735174
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.353184877943157
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor58.3109408453718
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.143556519616623
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.96879892579642
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor37.0841020902857
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor526.8323276127
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor564.4206917258
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor-3.8582
PaDEL2DALogp2Square of AlogPALOGP descriptor14.88570724
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor299.5360273716
PaDEL2DAMRMolar refractivityALOGP descriptor64.524
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor8.63928447804257
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor408.6175986565
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor49.867032
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor525.2463619254
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.832906706499669
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.524264068711929
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.339554889413315
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.25
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.25
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.951946509606213
Pybel1DatomsNumber of atomsConstitutional descriptor47
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor403.182155
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor8005.06506844428
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor7196.7059808653
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor75.4641577163758
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor526.299373190063
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor8521.16611420918
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor368.39156
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor6667.1803442736
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor6887.959859056
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor90.609572848
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor156.814814814815
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor10373.0589089735
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor610.644504
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor11725.6186625453
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor8093.93312544001
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor120.364986934792
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor456.950617283951
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor13913.3587452984
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor742.106016
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor15129.6258543565
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor5459.10540076799
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor112.071762077584
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor306.493827160494
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor14359.7947126674
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1108.146096
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor23665.2491533187
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor4185.05281200002
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor81.4537942007518
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor804
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor10779.0421191718
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor549.794304
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor13320.4699378716
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor435.818880000001
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor34.175851096752
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor192
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor3460.34686769586
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor80.621568
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor2219.01182429099
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor12.192768
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor5.335354858188
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor12
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor373.004933171163
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor2.08393909778501
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.58657795744681
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor56.9936872191593
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor3684.79531274881
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor24.0720140055457
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor254.870761949236
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor2125.8246999694
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-1.14245608031094
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.38054208782254
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor6.40016514499732
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor627.76358795768
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor6.83684164875554
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-69.2052328639354
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor266.0022477465
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.00706480603689393
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.669833641466728
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor2.82385977717796
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-1591.55816662271
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-14.9378113224764
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor68.485130568377
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-357.762859385779
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.267248065721367
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.81753795925757
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-81.7563360595737
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-1070.88959052043
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-20.5419430414241
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor37.8409455671396
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-1982.71846845502
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.20354194709248
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.36480326844726
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor14.1149418881251
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor135.204437415128
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor6.35790124020793
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor37.9137671097765
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-301.709623015478
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-1.35903032812721
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.13336725396108
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor25.7089667606697
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor1451.01952080686
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor9.10658825076603
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-26.6231518895451
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1334.96343326627
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.530287784211438
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.09336877682209
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor4.23821853531788
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor699.731290144462
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.72267823539947
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor23.625587109557
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor445.009225083428
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor548.5360142008
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor408.0450605992
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.521972250704779
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.34130709519043
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.224109235182943
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.150075056296916
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.0671156055214024
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor-2.73015870056878e-07
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.572666798505681
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.416503780309328
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor7.52001681814455
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor3.90386500000542
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor31.9720741636044
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.9962917127423
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor293.052636158151
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.315888615782362
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.458637429268804
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.437241318848524
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.367064757744427
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.331976477192378
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.253254877292283
Pybel1DbondsNumber of bondsConstitutional descriptor44
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor49.588968
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor19.1568542494924
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 descriptor12.1702316568113
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor14.7755826197388
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor10.4852813742386
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor5.72631092293607
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor12.1192885125388
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 descriptor4.22290071336208
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor12.6687021400863
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 descriptor2.4
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor7.2
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 descriptor0.536656314599949
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.60996894379985
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor3.80975851119067
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor3.02127659574468
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor3.13945933726974
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor3.52708392039124
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor3.72089621195199
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor4.1557198462801
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor-4.7106
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor65.6867
Pybel1DdbondsNumber of double bondsConstitutional descriptor2
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.7301351997
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 descriptor54.9643340802753
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 descriptor52.9012339601088
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.820157705
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor1.0513050442
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.3551606795
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor170.9247378599
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor4489.0304151324
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor243.655226428
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.7273140214
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.7663450133
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.3829606831
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.8080049466
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.8514160901
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.6188148739
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.8123980539
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.8006114031
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.8502628496
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.7635813136
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.4858678076
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.5060891059
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.2483336568
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.27974512
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.4885566009
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.4774859325
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.328442645
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.4362624455
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.4626525091
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.1841565135
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.2630175056
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.4381460174
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.4385962311
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.2909367246
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor1345294296
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.99986660976768
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor709.782712893384
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor29.1504656086237
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor20.3851496361286
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor20.7155743915813
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor11.7543977210544
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor22.7184858108633
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor63.5100551494721
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor22.1372295064208
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor11.8956695454096
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor24.9239589627153
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor50.7837629524386
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor58.3755158904353
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor10.83329
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.47101
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor15.25
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor2.25
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor13
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.66304
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.09783
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.56522
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.02899
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-10.75
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.46739
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.26599
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.26599
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.20496
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.28383
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.68865
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor1.0942
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.42267
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.68865
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.88925
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor17.6596
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.92872
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.92872
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor9.48674
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor2.62946
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor7.85582
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor27.14634
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor10.48528
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.76781
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.04038
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.04038
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.41247
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.11432
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.34156
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.43046
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.36923
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptor0.26154
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor406.046370468
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.4284678051
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-1.6098943154
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.0971089852
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.521739130434783
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor0.608695652173913
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor0.608695652173913
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.5715321949
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor2.147434231
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.106830987
RDKit1Dfr_Al_OHNumber of aliphatic hydroxyl groupsConstitutional descriptor8
RDKit1Dfr_Al_OH_noTertNumber of aliphatic hydroxyl groups excluding tert-OHConstitutional descriptor8
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor1
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor106.15
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.67715276964225
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.00155421340898
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.64349567486196
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor1.10234815656869
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.53342894375797
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.13944209091756
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.23969248214232
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.689551240670752
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.930776672838071
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.5112143870205
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor1.74817028322693
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor2.74779338033394
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.815140841212185
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1.40055278601177
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.669847537782175
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.524145940185408
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.98956694675278
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.869728855007647
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.35990043905407
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.471691841784347
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.63153177141369
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.862545163265929
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.994312374365518
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.401182153051141
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.647481477963318
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.181188763297378
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.824482031713852
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.771166338484344
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor1.49494740786549
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.901969820553454
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor5.17132847421049e-05
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.467578379466271
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.00582227222353358
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.752015120137013
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.300947828756806
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor31.4829148439
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor16.306398385
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.9307092897
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor9
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor2.66666666666667
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor1.5
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor8.66898143750481
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor-6.35185181499632
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor2666.5579684402
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor51.6387254727
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor13.8670370666
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor4535.3337023495
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor67.3448862376
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor16.5527344962
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor2962.5637623544
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor54.4294383799
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor14.3622528658
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor0.41
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor34
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor12
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor8
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor23
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor382.091
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor1.24999999064909
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.54182098210689
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor1
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.74483034048696
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.53331225593296
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor2.4151295144079
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor2.0275049312864
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor1.83369263972565
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor1.39886900539754
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.00123180558528
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor29037.3708890388
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.45
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.102564102564103
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.0625
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.615064102564103
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor28.2227362608899
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor14.7278173219013
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor15.667233177382
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.9658693633
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.9653151057
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor27.83
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor14.3520710059172
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor15.2777777777778
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.9744741616
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.9734992618
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.9656638939
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.9662194569
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.9718829533
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor149.9882466809
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor153.9646289634
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor131.2579779749
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor150.3950425489
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor149.3004501976
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor153.8603276927
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor145.8062653219
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.8658338417
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.9405261339
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.2558021507
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.4296128857
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.8691475166
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.8852610386
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.4885792614
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.6264243953
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.7039096966
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.016512971
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.2752270527
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.6285139336
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.6595598959
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.2967247998
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor134.460412712265
PaDEL2DLipinskiFailuresNumber failures of the Lipinski's Rule Of 5Rule Of Five descriptor2
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor-0.662006075219541
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor5.0701015645
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor5.0701015645
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor-2.6508
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.03285106382979
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.585598117697636
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.15382652329044
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.119952583782804
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.181981791078849
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.303380927798829
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.290044141991534
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.133660486982956
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.00215318506270909
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.044378179813429
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.0314689687347983
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.274331251924888
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.394131077305723
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.170664192022768
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.106889228470057
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.0627850396308706
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0928210563251056
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.702297771597953
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.142284618509202
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.417787765703648
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.072688982155338
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.456625570707569
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.205636467762705
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0506909432201865
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.088181253195118
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.0130647620402559
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.0940427406007815
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.0529664477474921
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.0505342285404598
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.425705721664525
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0771742493234629
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.294457912969546
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.257054522140575
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.246949774958703
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.0681875072487089
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.409927715768235
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.996651241089069
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.446703825031398
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.29125487528991
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.743762946682651
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.280290482567302
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.363060669669368
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.819894885156108
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor8.54591049382716
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.758768616672658
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 descriptor6.67592588907039
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 descriptor6.08333330298856
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor8.66898143750481
PaDEL2DMAXDPMaximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.6007801612648
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.54591047749629
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor8.54591049382716
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor8.66898143750481
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.608864887271835
PaDEL2DmaxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor5.23671304333833
PaDEL2DmaxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.608864887271835
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.160653217845684
PaDEL2DmaxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type descriptor8.6007801612648
PaDEL2DmaxsOmMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor8.66898143750481
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor2.7301
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor0.000149722832093031
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor3.86728395061728
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.78691581093133
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor23.5421049048997
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor29.126104409143
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor25.3475574061292
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor19.1475352944877
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor13.144439574721
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor7.9265559627837
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.295138888888889
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.160653217845684
PaDEL2DminddssSMinimum atom-type E-State: >S==Electrotopological State Atom Type descriptor-6.35185181499632
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor8.66898143750481
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-5.16666666666667
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor8.6007801612648
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.608864887271835
PaDEL2DminHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor5.23671304333833
PaDEL2DminHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.608864887271835
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.758768616672658
PaDEL2DminsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type descriptor8.6007801612648
PaDEL2DminsOmMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor8.66898143750481
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor-0.171682073449051
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor2.763
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor5.561
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor5.608
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor1.709
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor15.144
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor5.042
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor0.69
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor-3.73159999999999
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor81.0010000000001
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor406.283
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor14.6503760326
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor53814.4675550921
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.0018093083
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor58.3192514705
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor53717.2764435998
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor58.2139245365
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor922.7564860345
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.626156605937063
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor26
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor24
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor12
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.01326658322904
Pybel2DMRmolar refractivityMolecular property descriptor80.5652
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.05384233934078
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.566823130989861
Pybel2DMWMolecular weightPaDEL Weight descriptor406.281482
PaDEL2DMWMolecular weightPaDEL Weight descriptor406.046370468001
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor10.8221953609259
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.53259949315326
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor5.26269018890489
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor6.08904487544685
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor6.83410873881384
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor7.65964295456468
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor8.414717399827
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor9.23805281054272
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor10.0010225283727
PaDEL2DnAtomNumber of atomsAtom Count descriptor47
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor9
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor4
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor20
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor44
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor2
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor2
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor2
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor42
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor42
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor18
PaDEL2DnCNumber of carbon atomsAtom Count descriptor8
PaDEL2DnddssSCount of atom-type E-State: >S==Electrotopological State Atom Type descriptor1
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor2
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor24
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor10
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor12
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor12
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor12
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor12
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor8
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor8
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 descriptor8
PaDEL2DnHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor24
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor23
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor8
PaDEL2DnHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type descriptor8
PaDEL2DnONumber of oxygen atomsAtom Count descriptor12
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor12
PaDEL2DnPNumber of phosphorus atomsAtom Count descriptor2
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.016332870895425
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.998087729311609
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor8
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor18
PaDEL2DnSNumber of sulphur atomsAtom Count descriptor1
PaDEL2DnsOHCount of atom-type E-State: -OHElectrotopological State Atom Type descriptor8
PaDEL2DnsOmCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor2
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor8
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor12
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor8
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor15
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor8
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor144
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.9772462422
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.9768767372
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.9829827744
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.9823328412
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.9771092626
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.977479638
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.9812553022
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.0121568133
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.0123122749
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.0094046236
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.0093377791
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.012232792
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.0119771244
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.0100179254
RDKit3DPBFPlane of Best FitGeometrical descriptor0.841290761036659
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor49.9577189061064
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor14.5249583810657
RDKit2DPEOE_VSA11MOE Charge VSA Descriptor 11MOE-type descriptor50.7837629524386
RDKit2DPEOE_VSA2MOE Charge VSA Descriptor 2MOE-type descriptor8.41779698432894
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor10.3990005816496
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.999000000999
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.13549421592915
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor3.52636052461616
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor3.2188758248682
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor2.56494935746154
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor810.26400694911
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor49514.5383819391
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor49609.4049929757
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor511.9075921561
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-1923.4050091406
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-116.0199813839
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor682.832330016
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor2565.6254059919
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor127.6352450441
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.110129489449149
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.08571428571429
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor11.4355928436116
PaDEL3DRDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor0.1016127791
PaDEL3DRDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor0.1178087714
PaDEL3DRDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor0.0097352971
PaDEL3DRDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor0.0177681796
PaDEL3DRDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor0.2428825227
PaDEL3DRDF100uRadial distribution function - 100 / unweightedRDF descriptor0.0816669378
PaDEL3DRDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor0.0163774922
PaDEL3DRDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor5.8223751488
PaDEL3DRDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor5.5866097563
PaDEL3DRDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor5.8731625381
PaDEL3DRDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor1.6927053129
PaDEL3DRDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor21.6643673456
PaDEL3DRDF105uRadial distribution function - 105 / unweightedRDF descriptor4.1958090062
PaDEL3DRDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor2.0684822079
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor15.626073002
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor18.9066558183
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor1.390152154
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor4.0937102825
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor24.2229182083
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor14.1042485688
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor3.2485010087
PaDEL3DRDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor2.2839299514
PaDEL3DRDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor2.4621186726
PaDEL3DRDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor0.7250377335
PaDEL3DRDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor0.9048375999
PaDEL3DRDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor5.2390739553
PaDEL3DRDF110uRadial distribution function - 110 / unweightedRDF descriptor1.9434425467
PaDEL3DRDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor0.6253664575
PaDEL3DRDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptor5.1342655073
PaDEL3DRDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptor5.178938752
PaDEL3DRDF115mRadial distribution function - 115 / weighted by relative massRDF descriptor4.2044741415
PaDEL3DRDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptor2.5563441082
PaDEL3DRDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptor18.694824146
PaDEL3DRDF115uRadial distribution function - 115 / unweightedRDF descriptor4.0430337076
PaDEL3DRDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptor2.0739297774
PaDEL3DRDF120eRadial distribution function - 120 / weighted by relative Sanderson electronegativitiesRDF descriptor8.6920637265
PaDEL3DRDF120iRadial distribution function - 120 / weighted by relative first ionization potentialRDF descriptor9.6849005851
PaDEL3DRDF120mRadial distribution function - 120 / weighted by relative massRDF descriptor4.0962716113
PaDEL3DRDF120pRadial distribution function - 120 / weighted by relative polarizabilitiesRDF descriptor2.2652040736
PaDEL3DRDF120sRadial distribution function - 120 / weighted by relative I-stateRDF descriptor19.8969514462
PaDEL3DRDF120uRadial distribution function - 120 / unweightedRDF descriptor6.9385251998
PaDEL3DRDF120vRadial distribution function - 120 / weighted by relative van der Waals volumesRDF descriptor2.032524036
PaDEL3DRDF125eRadial distribution function - 125 / weighted by relative Sanderson electronegativitiesRDF descriptor11.4120547802
PaDEL3DRDF125iRadial distribution function - 125 / weighted by relative first ionization potentialRDF descriptor10.5390514812
PaDEL3DRDF125mRadial distribution function - 125 / weighted by relative massRDF descriptor13.1462275136
PaDEL3DRDF125pRadial distribution function - 125 / weighted by relative polarizabilitiesRDF descriptor4.4148343694
PaDEL3DRDF125sRadial distribution function - 125 / weighted by relative I-stateRDF descriptor55.1149702304
PaDEL3DRDF125uRadial distribution function - 125 / unweightedRDF descriptor8.2065753177
PaDEL3DRDF125vRadial distribution function - 125 / weighted by relative van der Waals volumesRDF descriptor4.9266793836
PaDEL3DRDF130eRadial distribution function - 130 / weighted by relative Sanderson electronegativitiesRDF descriptor12.9763381128
PaDEL3DRDF130iRadial distribution function - 130 / weighted by relative first ionization potentialRDF descriptor13.5556460504
PaDEL3DRDF130mRadial distribution function - 130 / weighted by relative massRDF descriptor7.9926238194
PaDEL3DRDF130pRadial distribution function - 130 / weighted by relative polarizabilitiesRDF descriptor4.522062692
PaDEL3DRDF130sRadial distribution function - 130 / weighted by relative I-stateRDF descriptor40.4002247444
PaDEL3DRDF130uRadial distribution function - 130 / unweightedRDF descriptor10.3490969022
PaDEL3DRDF130vRadial distribution function - 130 / weighted by relative van der Waals volumesRDF descriptor4.0131085107
PaDEL3DRDF135eRadial distribution function - 135 / weighted by relative Sanderson electronegativitiesRDF descriptor13.3219616431
PaDEL3DRDF135iRadial distribution function - 135 / weighted by relative first ionization potentialRDF descriptor12.6423985779
PaDEL3DRDF135mRadial distribution function - 135 / weighted by relative massRDF descriptor13.1681687701
PaDEL3DRDF135pRadial distribution function - 135 / weighted by relative polarizabilitiesRDF descriptor5.2274321406
PaDEL3DRDF135sRadial distribution function - 135 / weighted by relative I-stateRDF descriptor51.255094704
PaDEL3DRDF135uRadial distribution function - 135 / unweightedRDF descriptor9.9529602464
PaDEL3DRDF135vRadial distribution function - 135 / weighted by relative van der Waals volumesRDF descriptor5.8909326101
PaDEL3DRDF140eRadial distribution function - 140 / weighted by relative Sanderson electronegativitiesRDF descriptor6.8992366803
PaDEL3DRDF140iRadial distribution function - 140 / weighted by relative first ionization potentialRDF descriptor7.4033048503
PaDEL3DRDF140mRadial distribution function - 140 / weighted by relative massRDF descriptor5.358202945
PaDEL3DRDF140pRadial distribution function - 140 / weighted by relative polarizabilitiesRDF descriptor3.0828529039
PaDEL3DRDF140sRadial distribution function - 140 / weighted by relative I-stateRDF descriptor15.8778335226
PaDEL3DRDF140uRadial distribution function - 140 / unweightedRDF descriptor5.6105590087
PaDEL3DRDF140vRadial distribution function - 140 / weighted by relative van der Waals volumesRDF descriptor2.4414838182
PaDEL3DRDF145eRadial distribution function - 145 / weighted by relative Sanderson electronegativitiesRDF descriptor6.8614367943
PaDEL3DRDF145iRadial distribution function - 145 / weighted by relative first ionization potentialRDF descriptor6.8971648089
PaDEL3DRDF145mRadial distribution function - 145 / weighted by relative massRDF descriptor5.7049044571
PaDEL3DRDF145pRadial distribution function - 145 / weighted by relative polarizabilitiesRDF descriptor2.195703437
PaDEL3DRDF145sRadial distribution function - 145 / weighted by relative I-stateRDF descriptor28.4201633233
PaDEL3DRDF145uRadial distribution function - 145 / unweightedRDF descriptor5.147419687
PaDEL3DRDF145vRadial distribution function - 145 / weighted by relative van der Waals volumesRDF descriptor2.0941608928
PaDEL3DRDF150eRadial distribution function - 150 / weighted by relative Sanderson electronegativitiesRDF descriptor7.3318453128
PaDEL3DRDF150iRadial distribution function - 150 / weighted by relative first ionization potentialRDF descriptor8.1656771133
PaDEL3DRDF150mRadial distribution function - 150 / weighted by relative massRDF descriptor2.1859369146
PaDEL3DRDF150pRadial distribution function - 150 / weighted by relative polarizabilitiesRDF descriptor1.8226407519
PaDEL3DRDF150sRadial distribution function - 150 / weighted by relative I-stateRDF descriptor18.3394121009
PaDEL3DRDF150uRadial distribution function - 150 / unweightedRDF descriptor5.8702838941
PaDEL3DRDF150vRadial distribution function - 150 / weighted by relative van der Waals volumesRDF descriptor1.7820204115
PaDEL3DRDF155eRadial distribution function - 155 / weighted by relative Sanderson electronegativitiesRDF descriptor5.6658942478
PaDEL3DRDF155iRadial distribution function - 155 / weighted by relative first ionization potentialRDF descriptor5.7039497819
PaDEL3DRDF155mRadial distribution function - 155 / weighted by relative massRDF descriptor4.552671096
PaDEL3DRDF155pRadial distribution function - 155 / weighted by relative polarizabilitiesRDF descriptor1.9377535747
PaDEL3DRDF155sRadial distribution function - 155 / weighted by relative I-stateRDF descriptor16.7886922141
PaDEL3DRDF155uRadial distribution function - 155 / unweightedRDF descriptor4.3621267689
PaDEL3DRDF155vRadial distribution function - 155 / weighted by relative van der Waals volumesRDF descriptor1.7393964276
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor10.7329559594
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor9.0482172098
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor18.6946994684
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor5.0748479945
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor19.8841540513
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor7.7821797652
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor6.0649333436
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor20.9882275543
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor25.0811394596
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor1.9240724096
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor4.7003875849
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor36.7704482681
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor18.1588726558
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor3.9617336198
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor18.3469725677
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor19.3169095573
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor27.3224820144
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor12.1765634348
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor62.1506630277
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor15.9276390348
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor8.5220322162
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor30.5206131058
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor36.6071823245
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor8.1564350403
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor10.6945764563
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor45.5274221385
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor28.3486243124
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor9.5550047242
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor26.7446278872
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor33.813767359
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor7.5111719722
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor6.5240169923
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor77.4212607254
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor23.9677242215
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor4.9234777403
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor25.6337377575
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor32.198426915
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor7.4441079919
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor8.2756418256
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor35.2862220138
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor24.8392600614
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor7.3451130954
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor16.6537791999
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor16.432489999
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor12.4032116143
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor2.4287976461
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor115.1399823871
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor11.310849066
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor4.0804875421
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor19.6783421704
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor26.623657311
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor1.1125574034
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor3.2284460549
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor28.8926542239
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor18.2535652199
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor2.4768576892
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor3.6177659683
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor5.0149539692
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor0.1837195123
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor0.5970781158
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor4.9115429502
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor3.4364583855
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor0.4353527619
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor2.5522539955
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor4.1776630755
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor0.0201751928
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor0.4566716855
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor1.2731291021
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor2.8645404796
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor0.2102410643
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor2.20723788140704e-12
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor3.61292262149294e-12
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor1.74478911313508e-14
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor3.94938374237365e-13
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor1.10102630340347e-12
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor2.4773091826578e-12
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor1.81820477983447e-13
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor1.0501228967365e-45
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor1.71889618283845e-45
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor8.30106719857366e-48
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor1.87897205407768e-46
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor5.23827966551609e-46
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor1.17861292474112e-45
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor8.65035203655888e-47
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor7.5384498188354e-84
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor8.76564263228312e-84
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor6.70925981785605e-85
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor1.15083227127817e-84
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor1.86721830257837e-83
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor6.00177311543048e-84
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor1.16223744873849e-84
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor1.37640834670867e-34
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor1.60047542575586e-34
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor1.22501063686337e-35
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor2.10124784526812e-35
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor3.40926174287792e-34
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor1.09583413163933e-34
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor2.12207199589502e-35
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor4.84717223442023e-07
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor5.63624891126715e-07
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor4.31400867342343e-08
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor7.4e-08
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor1.20060873646001e-06
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor3.85909951005003e-07
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor7.47310816774655e-08
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor0.329234631
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor0.3828311108
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor0.0293020546
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor0.0502615057
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor0.8154898469
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor0.2621217365
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor0.0507596159
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor2.8413816909
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor2.7504025106
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor1.753596591
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor0.3973914234
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor20.291107905
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor1.8820444601
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor0.6590651074
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.556619303
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.1041373943
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor2.0582060418
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.4
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.9
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.1524040669
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor13.6870529248
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.443380697
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor48.544
Pybel1DsbondsNumber of single bondsConstitutional descriptor42
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor3.4142135623731
PaDEL2DSC.4Simple cluster, order 4ChiCluster descriptor0.75
PaDEL2DSddssSSum of atom-type E-State: >S==Electrotopological State Atom Type descriptor-6.35185181499632
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor17.3379628750096
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor86.1442041651281
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor4.87091909817468
PaDEL2DSHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type descriptor125.68111304012
PaDEL2DSHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type descriptor4.87091909817468
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor365.985043113773
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.314124120988717
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.456075566271269
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.434798970526588
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.365014402582477
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.330122118610421
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.251840242860647
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor14.5249583810657
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor109.159278842874
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor10.3990005816496
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.86959589366563
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.84316842337836
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor4.84098600213071
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-11.4835034338728
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-2.10947666195188
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-4.31519711118188
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.82500000000001
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor58.3755158904353
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor24.9239589627153
RDKit2DSMR_VSA6MOE MR VSA Descriptor 6MOE-type descriptor50.7837629524386
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor29.4293604790419
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor19.1568542494924
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor10.4852813742386
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor8.82842712474619
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor6
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor3
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor83.3643974257692
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor87.5623322955063
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor45.0144616257631
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor110.716001194602
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor266.394143743671
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor101.216412928425
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor45.5319802240182
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor30000000001.5937
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor98.8483766161882
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor85.4854030863047
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor88.9246741736555
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor47.3297158006951
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor104.747355493685
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor266.302427367065
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor98.0269194114645
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor47.8395889196703
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor4.24264068711929
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor5.24264068711928
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor23999999972.2413
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor34.386502352389
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor24.7749589851063
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor25.1818251600376
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor13.4595099573959
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor28.3490066558949
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor81.9402444798473
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor27.0498867175541
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor13.6425944017067
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor47.6235294117647
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.023270070204295
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor1304347826.15625
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor4.29775550505166
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor3.71675665592629
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor3.86629018146329
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor2.05781373046501
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor4.55423284755152
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor11.5783664072637
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor4.2620399744115
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.07998212694219
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor15000000000.7968
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor29.1504343748892
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor19.6920023850163
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor20.0224270971379
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor11.0611059701917
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor22.0253386071393
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor62.8169079689122
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor21.4440822610458
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor11.2023973764943
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.85361733122894
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.71549298142909
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.73058876918506
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor4.02215557813631
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor5.89934645396628
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.62244136324353
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.68103760954986
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.71225518238812
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor4.24887052966744
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor4.02215557813631
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor4.68485186430014
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.62244136324353
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.68103760954984
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.71225518238812
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor4.24887052966743
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.82872327635784
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor4.68485186430013
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.60826427527868
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.92591580652201
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.97114111766153
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor2.73259500027517
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.55160237343032
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor4.66666666666667
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.57204145201841
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.92591580652201
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.97114111766153
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor2.73259500027517
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.55160237343032
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor4.66666666666667
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.5720414520184
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.92591580652201
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.97114111766153
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor2.73259500027517
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.55160237343032
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor4.66666666666666
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.5720414520184
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.92591580652201
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.97114111766152
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor2.73259500027517
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.55160237343032
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor4.58116719766285
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.5720414520184
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.92591580652201
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.97114111766152
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor2.73259500027517
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.55160237343032
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor4.58116719766285
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.5720414520184
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.68166724700795
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.6490016072865
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.58749019449859
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.64141716285882
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.88152564140357
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.79865144678011
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.68166724700795
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.64900160728648
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.58749019449859
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.64141716285882
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.88152564140357
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.79865144678011
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.44611551039864
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.58605948498584
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.17412502949442
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.61195680929196
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.01663040458356
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.70641041816489
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.795024787050894
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.732215220769915
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.17412502949442
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.1994958019786
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.707127697097784
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.18947999497401
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.795024787050891
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.732215220769913
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.17412502949442
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.1994958019786
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.707127697097783
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.18947999497401
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.79502478705089
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.732215220769913
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor1.17412502949442
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.1994958019786
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.707127697097781
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.18947999497401
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.795024787050889
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.732215220769912
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.17412502949442
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.1994958019786
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.707127697097779
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.18947999497401
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.795024787050889
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.732215220769911
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.17412502949442
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.1994958019786
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.707127697097778
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.18947999497401
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor9.5861020007109
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.71357206670431
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor4.97673374242057
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor6.46302945692067
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor8.01466637046494
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor49.5305899490168
PaDEL2DSsOHSum of atom-type E-State: -OHElectrotopological State Atom Type descriptor68.8062412901185
PaDEL2DSsOmSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor17.3379628750096
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor-1.37345658759241
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor88.9475308641975
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor26.6406871565235
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor10.7491513369
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor189.8482803351
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor245.0519562386
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor3.1352804209
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.606288611
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor4.4298136023
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.286271614
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor347.2667211917
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor19.0174100667
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor358.3553917594
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor279.869186976
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor4.0389398026
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.876116583
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor14.4583049566
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.3007156911
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor475.7762262382
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor25.005670077
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor500.3049029527
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor195.2043282218
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor3.8582528006
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor0.952338728
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor10.7663103691
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.2040119258
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor503.2921944987
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor32.7003786932
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor695.5115868303
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor128.9543902823
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor2.4272375492
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor0.7575802531
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor24.3158453439
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.8866937991
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor323.2625644837
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor34.6675508809
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor835.3296451364
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor28.3759319858
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor2.1493699683
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor0.6235428341
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor12.3862822431
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.5150363003
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor220.5205664711
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor35.4096889878
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor974.6091586597
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor5.3551690136
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor2.3433339348
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor0.539699573
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor5.2705036431
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.2705036431
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor163.8269882631
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor153.480504918
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor665.0153026987
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor157.6090647939
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor82.0070260028873
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor119.065676028849
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor113.511087177171
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor95.2927317704608
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor86.1835540671055
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor65.7468432536844
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor133.5302930966
PaDEL2DtopoDiameterTopological diameterTopological descriptor999999999
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor250.48
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor999999
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor999.000999000999
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor153.0998824874
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor105
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor4.74493212836325
RDKit2DTPSATopological polar surface areaMolecular property descriptor242.1
PaDEL2DTPSATopological polar surface areaMolecular property descriptor529.7246194734
Pybel2DTPSATopological polar surface areaMolecular property descriptor277.66
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor152.7981116478
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor9.82184356349562
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor157.4051486271
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor148.5915693831
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor111.854074350552
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 descriptor327.683504389667
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.52356195605701
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor1.898315991505
PaDEL2DVC.4Valence cluster, order 4ChiCluster descriptor0.335578027607012
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1135.4728171413
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor9.15933995315754e-16
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor1.82666382020358e-15
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.16433858682419e-16
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.196959198424e-16
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor2.15157351325602e-16
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor1.30104260698261e-17
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.65251755564473e-16
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor4.16333634234434e-16
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor6.37944558290471e-16
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor3.98232171876415e-17
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor7.94201660958077e-17
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor9.41016776880082e-18
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.20417042793042e-18
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor9.35466744893923e-18
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor5.65670698688089e-19
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor1.15326850245423e-17
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor1.81014623580189e-17
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.77367199256726e-17
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-79.6411509494602
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-78.0534558240764
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-82.9592673542189
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-84.3216274414109
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-82.9728727076819
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-89.4257954547374
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-82.4914602391537
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-81.454602878298
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-80.473044675177
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor1231.1109224519
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor600.6222714104
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor835.8998297383
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor12.0053617662099
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor6.82614190380861
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor5.82684011475653
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor3.60180135112599
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor0.805387266256829
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor2.54685815986805
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor1.73928982009066
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor4000067.88225098
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor12000166.8368675
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor12005629.2897378
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor12006795.5310509
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor13000177.1088579
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor12000496.5612995
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor12164152.4653818
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor12000197.2336087
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor13000135.4361781
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor173915.994880477
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor521746.384211631
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor521983.882162512
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor522034.588306562
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor565225.091689476
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor521760.720056499
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor528876.194147036
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor521747.705809073
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor565223.279833828
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor34.9641903458567
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor37.4909915546742
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor37.492038272038
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor37.4922616859616
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor37.67508913991
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor37.4910547501102
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor37.5222088822534
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor37.4909973806279
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor37.6750817671399
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor1132.5050072085
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor34.0833333333333
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor68.3672839506173
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor-2.36111111111111
RDKit2DVSA_EState9VSA EState Descriptor 9MOE-type descriptor-9.56172839506173
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor1187.3245259608
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor838.0832044016
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor611.5964368119
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-2297.968750926
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-138.613703529
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor171000000021
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor24
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor815.8070448199
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor3065.2550978775
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor152.4909227305
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor41.3566017177982
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.79811311816514
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor38.1066017177982
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor28.278174593052
PaDEL2DXLogPXLogPXLogP descriptor-6.596
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor92
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor88.7367065154152
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor74.5536698484016
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor72.6627459840007
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor66.4607526540567
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor60.6463839072342
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor39.774849459485
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DISCLAIMER

We have built a comprehensive resource which compiles potential endocrine disrupting chemicals (EDCs) based on the observed adverse effects or endocrine-mediated endpoints in published experiments on humans or rodents to support basic research. We are not responsible for any errors or omissions in the published research articles or supporting literature on potential EDCs compiled in this resource. Users are advised to exercise their own judgement on the weight of evidence for potential EDCs compiled in this resource. Importantly, our sole goal to build this resource on potential EDCs is to enable future basic research towards better understanding of the systems-level perturbations upon chemical exposure rather than influencing regulatory advice on chemical use.