Isobenzan

Isobenzan



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.304328
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor155.070296420213
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor527.819515727273
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor2.97913434633618
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor2.18595375912763
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor372.006615351672
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.345094
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor139.803151720567
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor220.0715475
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor2.672777385
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor2.00855195473251
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor374.814239583397
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.66861920408164
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor145.73636744591
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor246.873522489796
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor2.58540628432653
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.04150705778425
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor352.456037938689
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.92471245588235
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor152.366122085387
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor332.429600794118
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor2.70589573509628
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.81221309968889
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor335.610469515539
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.43463934482759
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor160.917216031693
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor378.951531120689
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor2.57687681990598
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.90822302897477
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor303.633356948646
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor10.3525808571429
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor168.048901542996
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor514.535292
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor2.72636485785714
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2.07823284778017
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor310.063311313527
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor10.5414125
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor172.249502608495
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor646.21805
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor3.10300437
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.57826550830666
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor314.566036234914
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.02157014126063
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.157552595041322
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor0.976936948941048
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor177.568290727273
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.310489544589107
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor0.240930650343062
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor38.4105663034803
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.004486822248081
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.004074231404959
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.002473508738476
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor2.63132000000006
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.001206091642289
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.003646616012559
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.119552848221096
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.62012196430492E-05
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.006501361275088
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.064312017645732
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-8.10613046938775
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.001253222357519
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.03909415494763
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.794902402138184
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.002532817977181
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.01322821402528
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.254709667018719
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor10.7121455
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.064753262420696
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.021308716895783
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor5.43897596802504
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.002468298103398
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.016961576232545
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.083641130745395
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-20.675026637931
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.044245795988861
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.020581303247525
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-3.60269044565946
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.006111724697741
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.019646106257379
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.228767662967485
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-39.8551426428572
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.167949196955445
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.015545243759095
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-16.8004471226179
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.003470735308297
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00411717768595
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.481929321036817
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-8.13321000000008
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.114854764511926
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.010859802193276
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-17.7946359550891
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor16.3693457822829
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor15.6223452982828
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor3.7769
PaDEL2DALogp2Square of AlogPALOGP descriptor14.26497361
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor24.295998695699
PaDEL2DAMRMolar refractivityALOGP descriptor75.8773
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor18.5353198267273
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor16.9522122996116
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor36.749172
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor14.6700680750615
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.759511577573572
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.405696576469941
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.2435019266216
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.146397589699794
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.082940510057698
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.049547352748432
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.029591296815962
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.017605284911774
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.071357008377021
Pybel1DatomsNumber of atomsConstitutional descriptor22
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor204.695216
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor3411.5465212447
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor11612.029346
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor65.540955619396
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor48.0909827008078
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor8184.14553773677
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor200.282256
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor3355.2756412936
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor5281.71714
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor64.14665724
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor48.2052469135803
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor8995.54175000154
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor424.762341000001
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor7141.08200484959
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor12096.802602
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor126.684907932
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor100.033845831428
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor17270.3458589958
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor606.880447
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor10360.8963018063
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor22605.212854
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor184.000909986547
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor123.230490778845
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor22821.5119270567
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor547.209082
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor9333.19852983821
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor21979.188805
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor149.458855554547
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor110.676935680537
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor17610.7347030215
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor289.872264
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor4705.3692432039
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor14406.988176
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor76.33821602
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor58.1905197378448
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor8681.77271677875
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor42.16565
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor688.99801043398
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor2584.8722
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor12.41201748
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor6.31306203322664
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1258.26414493966
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.474543107733856
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor3.46615709090909
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor21.4926128767031
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor3906.502396
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor6.83076998096036
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor5.30047430754735
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor845.032458676566
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.107683733953949
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.097781553719004
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.059364209723436
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor63.1516800000014
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.028946199414942
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.087518784301426
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-2.86926835730629
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.000793859762509
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.318566702479334
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor3.15128886464086
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-397.200393
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.061407895518446
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-1.91561359243388
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-38.950217704771
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.172231622448321
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.899518553719007
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-17.3202573572729
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor728.425894
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor4.40322184460733
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-1.44899274891325
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor369.850365825703
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.143161289997104
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.983771421487608
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-4.85118558323289
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-1199.151545
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-2.56625616735396
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.19371558835644
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-208.956045848249
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.171128291536749
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.550090975206605
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor6.40549456308958
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-1115.943994
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-4.70257751475246
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.435266825254667
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-470.412519433302
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.013882941233189
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.016468710743801
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1.92771728414727
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-32.5328400000003
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.459419058047703
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.043439208773103
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-71.1785438203563
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor14.6950401107944
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor15.4478558133365
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.793822039969101
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.400487119423983
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.233832646115443
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.143820085701265
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.077233743549473
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.044670566920978
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.024915417141719
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.013074901971484
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.29924253588577
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.304563453407153
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.331405218588792
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor15.6370139414003
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor7.22484375
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor34.9758562427108
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.8
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor425.483988526397
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.36781902662336
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.632289181132882
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.764524258387643
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.764524258387643
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.764524258387643
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.764524258387643
Pybel1DbondsNumber of bondsConstitutional descriptor24
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor9.648828
PaDEL2DC1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types descriptor2
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor2
PaDEL2DC2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor1
PaDEL2DC3SP3Singly bound carbon bound to three other carbons PaDEL Carbon Types descriptor4
RDKit2DCalcNumBridgeheadAtomsNumber of bridgehead atomsTopological descriptor2
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor13.6712083963243
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 descriptor8.24136515129619
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor14.2887967194438
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.11393152939881
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor4.86908398948033
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.00974238847966
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 descriptor4.51585576308659
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.65180790627138
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 descriptor3.87567429079356
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.91684531347844
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 descriptor3.04661152073347
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor7.182738150101
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor2.75133295513549
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor1.52317159110577
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor0.909090909090908
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.909090909090908
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.909090909090908
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.909090909090908
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor5.15049
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor77.414
Pybel1DdbondsNumber of double bondsConstitutional descriptor1
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.59577390386267
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 descriptor7.74229423868313
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 descriptor38.5029938271605
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.53792068283355
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor2.20513452857897
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.59522056282952
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor-341.372387241613
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor752.535704269075
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor72.0998358468741
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.44248169451657
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.44481291317137
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.46498092091736
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.626470096839832
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.594981770850087
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.884235330641833
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.615478119894683
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.583097898577741
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.567578750713181
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.600697402552305
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.51469887256153
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.503870504070302
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.772102302232992
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.547624763399549
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.461034877823336
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.471706037918817
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.478488114797878
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.454604934461307
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.439068407913156
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.548796895704147
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.432117679535291
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.398348918115491
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.405528124539374
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.385795403567172
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor186
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.783267706906665
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor51.9251098102403
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor140.794940969993
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor47.1359979677967
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor48.6250383057127
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor39.9933191039245
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor51.0900612226806
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor52.7327496584745
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor51.1861852040096
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor40.2093420230908
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor37.0438072082757
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor10.0645727042272
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor97.5443820756602
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor10.54765
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.58598
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor14
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor1.5
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor12.5
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.77778
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.08333
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.69444
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptor0.08598
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-11
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.61111
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.46747
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.05096
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.41651
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.1548
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.91147
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor1.04735
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.444
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.86051
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor1.04735
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor27.9739
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.8001
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor1.0581
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor5.55279
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor1.70776
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor6.40613
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor33.52669
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor8.1139
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor1.55411
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.04445
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.05878
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.30849
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.09488
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.3559
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.55949
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.54176
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptor0.14221
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.28442
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor407.777036188
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.454545454545455
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.828704225596652
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-1.20097386577146
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.122318108679689
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.777777777777778
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.11111111111111
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor1.44444444444444
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.171295774403348
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.248245081925809
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.016530384012947
RDKit1Dfr_alkyl_halideNumber of alkyl halidesConstitutional descriptor6
RDKit1Dfr_allylic_oxidNumber of allylic oxidation sites excluding steroid dienoneConstitutional descriptor2
RDKit1Dfr_bicyclicBicyclicConstitutional descriptor5
RDKit1Dfr_etherNumber of ether oxygensConstitutional descriptor1
RDKit1Dfr_halogenNumber of halogensConstitutional descriptor8
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.777777777777778
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor94.09
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.24422660016814
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.756732147795431
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.14614376236799
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.550015063973866
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.487622699603399
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.861503482841728
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.516372731997871
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.03088080934248
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.879165907064501
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.02828281901475
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.733347061940834
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.694350596822974
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.36023079440497
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.70546721987254
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.993311752949132
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.990566895999431
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.22757543209864
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.881608072787284
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.725073243928143
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.763230471603861
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.845010099403251
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.04889947477413
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.15666202388149
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.955760278254643
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.25913680280557
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.33383707701624
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.86185345561746
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.2996155079057
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.720763865117582
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.09251936674538
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.4931664818385
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.5181954862802
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.84167042542572
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.47542895168706
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.57588766304923
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.515661244362485
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.18095260619778
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.097201139622802
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.59421882535561
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.75989324980419
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.118356085960499
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.76897996874168
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor6.95444023556174
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor4.22782987477027
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.644919602149229
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor6.5
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor6
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor5.66666666666666
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor2.09944444444445
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor0.521111111111111
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor6.4731841563786
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor0.7702280521262
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor1907.49387792446
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor43.6748655169591
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor12.4018855048278
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor6941.50422213552
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor83.3156901317845
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor19.0758777576457
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor1947.21490850036
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor44.1272581121959
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor12.4873790660516
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor2.02
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor5
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor1
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor18
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor407.722
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.461729252400549
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor-0.370761316872428
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.777777777777778
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.70809866350181
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.93626002753153
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor3.55034070954639
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor3.55034070954639
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor3.55034070954639
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor3.55034070954639
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.000491226800571
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor10622.5363082491
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.325
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.162162162162162
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.125925925925926
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.063619528619529
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.032569444444444
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.709277061152061
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor14.9365559177067
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor4.05644466255657
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor1.27362788358566
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.221602130675652
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.215596412895652
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor13.005
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor3.17896274653031
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor0.998959417273673
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.217139631943391
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.213473129491715
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.229248531549185
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.220401598504255
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.23333264258857
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.46479619854387
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.35264329027913
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor4.19179568040827
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.48086076413201
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor3.32142856941796
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor3.27732754019099
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.43096933325904
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.1381423149925
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.11152692527243
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.63472644350883
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.21182848488432
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.02073487868373
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor2.04365630383799
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.06787846093411
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.59936047766749
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.56348510075872
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.94121743549515
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.6254436005245
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.48972258057922
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.5029756259297
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.51905063416841
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor143.491366494791
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor4.57945219993141
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.16402539611013
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.09304586055819
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor5.2243
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.04436363636364
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.208010795750821
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.025859500466431
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.002531902126496
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.014818636757852
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.003884483916795
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.01513554214612
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.00311249897428
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.000751094740053
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.041264704484133
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor0.065830264394691
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.045650777152763
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.004036278771247
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.16226310306291
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.020694888897438
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.117422410292886
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.083960622938709
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.260722728621138
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.06032690553097
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.208552151108304
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.088443362708072
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.141601035638265
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.114431244263732
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.107656597011914
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.085615689770008
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.116434226816351
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.142503336295639
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.085424180021177
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.093794254872338
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.28334189488579
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.124695542159912
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.234168298389633
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.224449660914238
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.540917399256403
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.064521652753439
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.437391289414437
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.160904616541941
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.026132084240633
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.493306473421037
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor-0.045803279215498
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.369915079311031
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.045074390401605
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-0.463274501461249
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor6.53891203703704
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.342753402661997
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 descriptor0.563105281207133
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.86441358024691
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 descriptor2.9731841563786
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 descriptor2.42780092592593
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor2.11564814814815
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor6.53891203703704
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor6.4731841563786
PaDEL2DmaxHCHnXMaximum atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.461729252400549
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.461729252400549
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.166638123478857
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.29342592592593
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor6.4731841563786
PaDEL2DmaxsssCHMaximum atom-type E-State: >CH-Electrotopological State Atom Type descriptor1.06697873799726
PaDEL2DmaxssssCMaximum atom-type E-State: >C<Electrotopological State Atom Type descriptor0.949756515775034
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.11564814814815
PaDEL2DmaxwHBdMaximum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.461729252400549
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor2.0458
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor7.38313699808574
PaDEL2DMDEC.34Molecular distance edge between all tertiary and quaternary carbons MDE descriptor9.59415373251427
PaDEL2DMDEC.44Molecular distance edge between all quaternary carbons MDE descriptor2.3811015779523
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor1.48233882030178
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.43319439303212
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor28.581220172691
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor50.0952029858508
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor65.394167589226
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor65.394167589226
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor65.394167589226
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor65.394167589226
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.103796296296297
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.166638123478857
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor2.11564814814815
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-1.61441358024691
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.10418981481481
PaDEL2DminHCHnXMinimum atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.461729252400549
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.340323216735254
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.342753402661997
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.10418981481481
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor6.4731841563786
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptor0.7702280521262
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptor0.836772119341564
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.11564814814815
PaDEL2DminwHBdMinimum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.461729252400549
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.041
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.595
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.639
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor1.753
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor10.319
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.627
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.46
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor5.2243
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor77.684
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor411.754
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor5.85841113140703
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor2746.87291330047
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.17871648182771
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor1.59176284044742
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor2330.39323335938
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor1.35042044884215
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor1725.67975800237
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.978202830702232
PaDEL2DMPC10Molecular path count of order 10Path Count descriptor39
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor37
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor62
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor93
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor121
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor131
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor126
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor107
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor75
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.07789661319073
Pybel2DMRmolar refractivityMolecular property descriptor78.128
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.10137058862478
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.887513720555853
Pybel2DMWMolecular weightPaDEL Weight descriptor411.75146
PaDEL2DMWMolecular weightPaDEL Weight descriptor407.777036188
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor12.963515348956
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.74493212836325
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor5.74620319054015
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor6.77878489768518
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor7.80343505695217
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor8.83680988239836
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor9.86635665419792
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor10.8994209120625
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor11.9306682266172
PaDEL2Dn5HeteroRingNumber of 5-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2Dn5RingNumber of 5-membered ringsRing Count descriptor3
PaDEL2DnAtomNumber of atomsAtom Count descriptor22
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor2
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor20
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor24
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor1
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor1
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor1
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor23
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor23
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor19
PaDEL2DnCNumber of carbon atomsAtom Count descriptor9
PaDEL2DnClNumber of chlorine atomsAtom Count descriptor8
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor2
PaDEL2DnF6RingNumber of 6-membered fused ringsRing Count descriptor1
PaDEL2DnF8HeteroRingNumber of 8-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnF8RingNumber of 8-membered fused ringsRing Count descriptor1
PaDEL2DnF9HeteroRingNumber of 9-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnF9RingNumber of 9-membered fused ringsRing Count descriptor1
PaDEL2DnFRingNumber of fused ringsRing Count descriptor3
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor4
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor9
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHCHnXCount of atom-type H E-State: CHnXElectrotopological State Atom Type descriptor2
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor4
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor18
PaDEL2DnHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnONumber of oxygen atomsAtom Count descriptor1
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor1
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.621684565770435
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.843364309057226
PaDEL2DnRingNumber of ringsRing Count descriptor3
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor8
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptor8
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor1
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptor4
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptor3
PaDEL2DnT5HeteroRingNumber of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count descriptor3
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnT8HeteroRingNumber of 8-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT8RingNumber of 8-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnT9HeteroRingNumber of 9-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT9RingNumber of 9-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor6
RDKit1DNumAliphaticCarbocyclesThe number of aliphatic (containing at least one non-aromatic bond) carbocycles for a moleculeConstitutional descriptor2
RDKit1DNumAliphaticHeterocyclesThe number of aliphatic (containing at least one non-aromatic bond) heterocycles for a moleculeConstitutional descriptor1
RDKit1DNumAliphaticRingsThe number of aliphatic (containing at least one non-aromatic bond) rings for a moleculeConstitutional descriptor3
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor9
RDKit1DNumSaturatedCarbocyclesThe number of saturated carbocycles for a moleculeConstitutional descriptor1
RDKit1DNumSaturatedHeterocyclesThe number of saturated heterocycles for a moleculeConstitutional descriptor1
RDKit1DNumSaturatedRingsThe number of saturated rings for a moleculeConstitutional descriptor2
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor102
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2
PaDEL2DnwHBdCount of E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptor2
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor8
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.481068087117101
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.477064275263768
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.478093087962261
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.475648752994477
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.486165687699457
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.48026773233617
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.48888842839238
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.296869418723633
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.300459659763313
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.300502361601335
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.302239455112255
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.295779945713452
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.299482479758979
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.294657792791237
RDKit3DPBFPlane of Best FitGeometrical descriptor0.968051277505331
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor4.73686295380005
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor20.8746410024675
RDKit2DPEOE_VSA11MOE Charge VSA Descriptor 11MOE-type descriptor4.33335411348544
RDKit2DPEOE_VSA5MOE Charge VSA Descriptor 5MOE-type descriptor23.201879780465
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor69.6056393413951
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor11.8358120923228
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor10.0645727042272
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.333333333333333
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.09104245335832
PaDEL2DpiPC10Conventional bond order ID number of order 10Path Count descriptor4.27666611901606
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor3.73766961828337
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor4.29045944114839
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor4.75359019110636
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor5.07517381523383
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor5.2040066870768
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor5.23644196282995
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor5.13579843705026
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor4.84418708645859
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor1716.85320930438
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor2329.04723768281
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor2761.61465771107
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor430.321118165787
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-623.629518040135
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-63.5161058350718
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor88.9487309241747
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor128.90618622894
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor8.58373001180226
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.496298764319833
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.39927623642943
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor2.88933059307652
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor1.41168972666817
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor1.80610742145515
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.125518178811158
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor0.597148119497332
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor1.04766017246606
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor1.49556287781876
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.405173503818857
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor9.06948775149483
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor8.89629772125328
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor9.17131994187879
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor7.90473335474394
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor10.2327853488027
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor8.59994690379341
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor8.21392361726907
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor4.48770516707052
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor5.57203881731043
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.707954389379535
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor1.324113167562
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor4.79537844743389
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor4.17745534906806
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor1.01631328698458
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor7.97581533435243
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor7.95421684790423
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor8.93361715429261
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor6.31658348773181
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor8.61464793391727
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor7.36119523138929
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor6.38937561713499
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor9.02683567180284
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor9.17902928516721
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor18.3416838607682
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor7.14148157064114
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor7.27641381672453
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor7.48587365793656
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor5.5891349220167
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor19.3295795485547
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor18.3845313095389
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor53.0736727396769
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor17.9469752459741
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor13.287013627162
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor15.2110772599377
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor14.1103830660027
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor16.9161305689295
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor15.9971308250779
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor39.3344811146021
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor15.971766713555
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor12.7402938518837
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor13.3712896664996
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor12.9337027072681
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor11.000300110846
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor12.9076395335561
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor3.41897797165158
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor5.06291888955008
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor7.3519313778081
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor9.74540413488087
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor3.22633347804866
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor6.65725559973642
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor6.97112882725678
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor8.58335639490278
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor4.90867927460855
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor5.00647963286643
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor5.59133609670707
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor3.77420450789585
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor8.75447106258732
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor7.40476606282369
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor41.8023087881588
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor9.25048963568762
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor5.54443966856927
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor5.77659966542224
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor6.72301533019445
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor7.31603054995923
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor7.1969279015824
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor13.3988800229413
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor3.75682388717687
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor6.75493099531369
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor5.21222234849457
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor2.99562455368155
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor1.20725870149678
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor1.40474183025538
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor0.263684394011963
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor0.528377247501996
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor0.714548142752679
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor1.01013264403338
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor0.299946994621432
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor1.91138726874389
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor1.58292899886211
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor10.3971493392916
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor2.03385591023178
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor1.13552857941426
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor1.1935486802751
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor1.42028303903714
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor1.9028906169968E-13
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor1.5758924361072E-13
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor1.0350931098643E-12
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor2.02481485109377E-13
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor1.13048083684227E-13
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor1.18824302209734E-13
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor1.41396948315538E-13
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor5.34132194014692E-48
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor4.42345385967348E-48
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor2.90545630338896E-47
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor5.68355736913105E-48
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor3.17320504016728E-48
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor3.33534070086053E-48
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor3.96894396115923E-48
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor2.89866281968127E-104
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor2.40054828772565E-104
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor1.5767516459812E-103
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor3.08438933545588E-104
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor1.72205524629079E-104
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor1.81004406566217E-104
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor2.15389194332936E-104
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor3.03408616315905E-182
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor2.5127000954821E-182
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor1.65041629517153E-181
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor3.22848968184959E-182
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor1.80250837023564E-182
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor1.89460796096926E-182
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor2.2545201524729E-182
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor6.1253943312275E-282
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor5.07278900244404E-282
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor3.33195897379637E-281
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor6.51786776385997E-282
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor3.63901153734398E-282
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor3.82494769098331E-282
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor4.55155991589147E-282
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.9447964878251
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor3
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.228639252192148
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor4.44727685504235
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.4
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.158497463266937
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor1.46046772348666
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.0552035121749
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor22.976
Pybel1DsbondsNumber of single bondsConstitutional descriptor23
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor2.82453821304387
PaDEL2DSC.4Simple cluster, order 4ChiCluster descriptor0.291666666666667
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor2.45346125910473
PaDEL2DSC.6Simple cluster, order 6ChiCluster descriptor0.857122401681973
PaDEL2DSCH.5Simple chain, order 5ChiChain descriptor0.161900753465172
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.824484272137367
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor2.4488966759798
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor4.2312962962963
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor16.1530881344307
PaDEL2DSHCHnXSum of atom-type H E-State: CHnXElectrotopological State Atom Type descriptor0.923458504801097
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor1.60410493827161
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor163.530276646707
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.383030576444575
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.658438177470873
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.796141977984023
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.796141977984023
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.796141977984023
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.796141977984023
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor92.8075191218601
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor25.2079951159529
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor4.73686295380005
RDKit2DSlogP_VSA4MOE logP VSA Descriptor 4MOE-type descriptor11.8358120923228
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor10.0645727042272
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.92676818151389
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.22642148664183
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor5.53874371732147
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.789265368688334
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.298429687879135
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.267314559842838
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor5.42647058823525
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor4.73686295380005
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor92.8075191218601
RDKit2DSMR_VSA4MOE MR VSA Descriptor 4MOE-type descriptor11.8358120923228
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor25.2079951159529
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor10.0645727042272
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor21.5204622754491
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor13.6712083963243
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor8.11393152939881
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor9.0095712849992
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor9.07665056138723
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor7.71346743536589
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor5.99522968256029
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor3.87645988289095
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor2.21826589888355
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor93.3960470177492
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor97.0116538591156
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor75.9885498789659
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor102.605282624414
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor108.30376546852
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor102.969642999936
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor76.4763521214209
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor103.850219620481
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor281.589881939987
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor94.6805591387584
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor97.8292681835435
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor79.9034161995031
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor103.131459536873
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor108.436400885355
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor103.147852706498
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor80.3334800813583
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor9.07758207537624
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor16.8021588662064
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor28.426929593501
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor68.1720477664704
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor168.761956638518
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor63.8852642724697
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor65.3864037644426
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor56.2052072638691
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor67.1554782780936
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor71.9852619167739
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor67.4977741547437
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor56.4375653079014
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor23.7137254901961
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.593972419785875
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor5.76945664558225
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor15.6438823299993
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor5.26003106326436
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.43495934353019
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor4.43907867775017
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor5.72952552982629
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor6.02424449363085
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor5.73043626147212
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.46297111563101
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor51.9251098102403
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor140.794940969993
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor47.1359979677967
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor48.6250383057127
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor39.9933191039245
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor51.0900612226806
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor52.7327496584745
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor51.1861852040096
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor40.2093420230908
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor4.06394743131189
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor4.05790287020197
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.42018858490211
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor4.04296049928563
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.09130592867176
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor4.01800851549035
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.46563679599176
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.45259088725057
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.89654535386409
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.35398457492064
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.69358125573839
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.33399974062948
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.96298885407655
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.97349409506436
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.81375933003011
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.92688407991061
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor2.89792823677813
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.86960110397775
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.9038345599534
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.86273729223565
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.65975149446704
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.91026062012058
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor2.8536689973911
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.83101333062219
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.5253774738098
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.50730364075105
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.52075032843505
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.50600816744971
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor2.51559357479689
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.4111913298468
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.42735821063685
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.44503751077887
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor3.37255901117896
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.29028619278675
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor2.38388928782353
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.22729384241676
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.77396225692772
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.72150735737085
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor3.24514284838742
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.77325486623137
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.64398365372931
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.59630318604711
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.74892687430936
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.71326697247923
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor2.95146116060278
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.74433288628218
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.54912683806786
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.59188721459387
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.72045220966605
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.71667058615063
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.72900359910741
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.75663394629227
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.746570545262
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.78378569721805
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.48254870803305
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.49681527322633
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.39950980011097
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.55465365586527
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.58018079774945
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.57020438857203
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.11181936382883
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.10573316061686
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.06608927164747
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.26046481331047
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.09911512173497
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.2737344904498
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.08252996998254
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.0931363747879
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.03368272314192
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.1615004900838
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.06215123545328
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.2048620211825
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.149001036613333
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.115828848459314
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.47743599777049
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.361567327338362
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.289078468025447
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.454981082028283
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.082354987961049
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.047176190004034
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.265108258011879
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.108806554109367
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.086292692608423
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.20722731115593
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.441371079000315
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.440187761595479
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.474800674617097
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.264057062970488
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.239744213306463
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.134701368817891
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.469456526351076
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.541489837385446
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.508134737829149
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.330352887511426
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.295888216954679
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.204554884831275
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor10.7589873987728
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.71357206670431
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor5.24174701505964
PaDEL2DSRW5Self-returning walk count of order 5WalkCount descriptor3.43398720448515
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor6.98933526597456
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor6.19644412779452
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor8.84289333105554
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor8.61740045183326
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptor9.67990397805213
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor24.2301529497451
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor6.4731841563786
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptor3.67441358024691
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptor2.62330075445816
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor26.6820987654321
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor19.5253018522288
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor4.2312962962963
PaDEL2DSwHBdSum of E-States for weak hydrogen bond donorsElectrotopological State Atom Type descriptor0.923458504801097
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor12.8671315033939
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor212.227138008234
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor365.290656842478
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor4.26120600107324
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.896604318415839
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor3.06334438726534
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.52222748504399
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor596.068918636877
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor21.9155143298226
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor363.931761190164
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor666.880876489024
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor6.7313926867433
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor1.44121823664835
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor5.1023088506733
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.50280263534476
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor914.689160256291
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor30.8922539625454
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor518.70926333043
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor1194.99975621766
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor9.64220008742909
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor2.03149606782319
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor6.27171313337962
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.42624185070604
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor1201.56207083753
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor41.9297777321251
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor707.281765929669
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor1751.31148742641
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor11.6518189459388
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor2.53870571151922
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor8.52347532367389
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.40213514425297
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor1377.23454885004
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor54.8077600119066
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor887.594015801168
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor2714.2418042883
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor14.3951826984463
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor3.26082285691759
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor11.1041249114162
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor5.28256453017211
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor1646.05684553872
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor69.9232609645069
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor1132.50071978589
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor4464.73246192099
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor20.9962383587167
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor4.46210382816811
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor10.4699405026004
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor6.5829645181641
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor2136.14807289075
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor7.20229899120385
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor490.604329653666
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor7.02765531631028
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor37.5781705970397
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor64.5977206056936
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor78.1074956100206
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor78.1074956100206
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor78.1074956100206
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor78.1074956100206
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor8.76773955941224
PaDEL2DtopoDiameterTopological diameterTopological descriptor6
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor9.23
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor4
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.5
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor7.31813284954083
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor829
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor7.05703698169789
RDKit2DTPSATopological polar surface areaMolecular property descriptor9.23
Pybel2DTPSATopological polar surface areaMolecular property descriptor9.23
PaDEL2DTPSATopological polar surface areaMolecular property descriptor28.6655194362961
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor6.8318860286809
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor11.0243667499247
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor6.82395946995867
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor7.01789842836156
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor117.570126297773
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 descriptor254.993254394428
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.16992500144231
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor2.79332523478735
PaDEL2DVC.4Valence cluster, order 4ChiCluster descriptor0.32437770339128
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor2.71881241669989
PaDEL2DVC.6Valence cluster, order 6ChiCluster descriptor1.02878987626548
PaDEL2DVCH.5Valence chain, order 5ChiChain descriptor0.118277587829318
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.696513987966504
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor2.2522854260553
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor35.4200708305334
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.113413170589336
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.010168111099763
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.13829577858813
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.14004210179532
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.203811651277793
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.385525459224945
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.09975094453078
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.22806428202042
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.20137596895153
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.006300731699408
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.000564895061098
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.007683098810452
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.007780116766407
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.011322869515433
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.021418081068053
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.005541719140599
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.012670237890023
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.011187553830641
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-3.91809195300498
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-8.25929787373589
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-3.56104901585294
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-3.53846191405093
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-2.86300618140899
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-1.71566648292849
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-4.14914175769813
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-2.66062995194199
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-2.88464692647457
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor33.7182189900421
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor54.5029996531436
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor36.7847443180954
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor14.2887967194438
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor8.00974238847966
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor8.65180790627138
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor8.91684531347844
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor7.18273815010099
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor5.40513859743832
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor3.26391964556517
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor1.64743764840704
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor9.43707673749639
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor16.9712454373857
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor28.3158047264891
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor116.392729227408
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor331.020246512705
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor114.033156694875
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor114.371063628375
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor110.346169599627
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor113.920486793184
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor113.419476711303
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor113.038965307969
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor110.455175271782
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor6.46626273485598
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor18.3900136951503
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor6.33517537193753
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor6.35394797935419
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor6.13034275553482
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor6.32891593295467
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor6.30108203951682
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor6.27994251710938
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor6.1363986262101
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor8.5625461253958
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor10.4439231741933
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.52568065775263
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor8.5310065919511
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor8.46652035730321
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor8.52390129738395
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor8.51596763193031
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor8.50991865301413
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor8.46829761301634
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor31.5005647107948
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor3.71572530864198
RDKit2DVSA_EState10VSA EState Descriptor 10MOE-type descriptor50.3102469135802
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor-2.81106481481481
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor0.207592592592594
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor-1.57219135802469
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor-1.04475308641975
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor31.5855261539262
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor33.2431565830536
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor223.452782090172
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-323.832005720747
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-32.9819986917598
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor453
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor45
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor46.1883940837398
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor66.9370958698643
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor4.45727218785754
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor35.8841844787973
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.99356580437763
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor23.2137146342436
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor2.9943415313985
PaDEL2DXLogPXLogPXLogP descriptor3.417
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor114
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor104.072189812793
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor82.5593106445597
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor61.9626514212975
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor61.9626514212975
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor61.9626514212975
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor61.9626514212975
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DISCLAIMER

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