Humic acid

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.74571008
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor165.17423402613
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor121.5810288
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.36683360574564
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor12.1480555555556
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor225.322586025207
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.32380507692308
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor149.348222660869
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor113.259031884615
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.75815792853846
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor4.59935897435897
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor276.661417256024
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.11982629787235
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor148.160642691635
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor102.566270617021
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.67898099563508
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor5.47369976359338
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor255.157733371381
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.0879921690141
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor158.327228567639
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor78.1647082394366
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.28599183750411
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor3.85993740219093
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor193.74795241327
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.86540741333333
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor167.880569647566
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor92.8857911066667
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.999329824909172
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor7.87777777777778
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor174.760700902374
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.42634414285714
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor176.511424947294
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor67.3821961071429
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.740472838489214
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor11.2380952380952
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor127.24091277968
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.25622690909091
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor182.172619635163
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor10.2666632727273
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.554600349581455
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor4.18181818181818
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor66.4684888951855
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.718464
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor184.917652024249
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor1.016064
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.444612904849
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor1
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor31.0837444309303
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0293889024969872
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.18189312
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.36383960059113
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor39.0096406656
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.205341395504409
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor5.37071111111111
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor41.1742694297004
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.0141493033808162
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00296935999999998
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.442364007183167
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-1.08821100252309
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.0530190361354322
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.238168376068376
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor5.06239646089665
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.00339861379921459
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0511064068085106
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.0167312317510585
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor1.11577178971915
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.00200448200358304
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.51460212765958
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-3.60314356823894
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.00464328361711479
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00117016563380278
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.395963723649238
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.60991266679437
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.0579946920417273
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.301607042253521
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-7.19837995011933
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.000395451136266048
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0168018666666666
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.266004688497442
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor5.96530104586667
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0459979482611238
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.461566666666665
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.910551082338264
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.00893553608900248
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0358358114285713
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.14049505307974
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-17.9119198441714
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.0142426909622401
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.502318253968254
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-9.21062762533701
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.0170191269730102
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.08656704
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.477949252951553
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-8.87304859287271
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.101082227900448
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-2.53083737373737
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor13.17650774924
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.0247161675276618
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.11182336
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.639359392384238
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor65.2683020544
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.16886550311895
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor2.57067777777778
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor63.9175645571193
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor14.1796146297412
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor14.7121249762441
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor-0.3311
PaDEL2DALogp2Square of AlogPALOGP descriptor0.10962721
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor10.5358493936976
PaDEL2DAMRMolar refractivityALOGP descriptor45.0428
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor9.08171948032
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor9.48999824847742
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor27.753137
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor14.4254973686425
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.755338872418588
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.436380116590537
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.27219470539658
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.145944994357423
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.0996346053697462
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.0649187028966284
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.0392705152279659
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.0274058738487593
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.035116079347557
Pybel1DatomsNumber of atomsConstitutional descriptor25
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor218.642752
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor4129.35585065324
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor3039.52572
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor34.170840143641
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor303.701388888889
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor5633.06465063016
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor216.418932
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor3883.0537891826
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor2944.734829
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor45.712106142
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor119.583333333333
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor7193.19684865661
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor381.631836
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor6963.55020650685
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor4820.614719
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor78.9121067948489
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor257.263888888889
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor11992.4134684549
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor574.247444000001
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor11241.2332283024
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor5549.694285
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor91.3054204627919
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor274.055555555556
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor13756.1046213422
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor664.905556
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor12591.0427235675
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor6966.434333
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor74.9497368681879
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor590.833333333333
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor13107.052567678
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor527.875272
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor9884.63979704849
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor3773.402982
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor41.466478955396
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor629.333333333333
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor7125.49111566207
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor181.636992
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor4007.79763197359
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor225.866592
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor12.201207690792
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor92
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1462.30675569408
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor20.155392
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor554.752956072747
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor3.048192
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.333838714547
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor3
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor93.2512332927908
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.734722562424681
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor4.547328
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor34.0959900147782
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor975.24101664
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor5.13353488761024
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor134.267777777778
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor1029.35673574251
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.367881887901221
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0772033599999996
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor11.5014641867623
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-28.2934860656003
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.37849493952124
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-6.19237777777778
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor131.622307983313
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.159734848563086
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.40200112
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.786367892299748
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor52.4412741168003
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.094210654168403
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor71.1863
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-169.34774770723
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.32967313681515
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0830817599999975
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-28.1134243790959
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor43.3037993424003
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-4.11762313496264
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-21.4141
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-511.084976458472
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.0296588352199536
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.26013999999999
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-19.9503516373082
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor447.39757844
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-3.44984611958429
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-34.6174999999999
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor68.2913311753698
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.500390020984139
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-2.00680543999999
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor7.86772297246542
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-1003.0675112736
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.797590693885448
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-28.1298222222222
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-515.795147018873
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.374420793406225
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.90447488
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor10.5148835649342
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-195.2070690432
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor2.22380901380986
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-55.6784222222222
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor289.88317048328
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.0741485025829853
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.335470079999999
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor1.91807817715271
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor195.8049061632
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.50659650935685
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor7.71203333333334
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor191.752693671358
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor13.763940509382
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor9.58781412149144
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.495008560669546
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.28020857230573
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.155433911482139
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.0893795746444032
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.0487115227187614
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.0271977632472939
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.0162787312783685
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.00803764248169583
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.58879990762928
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.293610044162654
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.331681300566289
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor10.7590067835992
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor4.37972667491665
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor15.9999313234356
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 descriptor400.222273053948
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.354831467023418
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.715172878289029
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.809812367376697
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.897484079574957
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.913787683342197
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.913787683342197
Pybel1DbondsNumber of bondsConstitutional descriptor26
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor13.010863
PaDEL2DC1SP2Doubly 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 descriptor12.0854219586974
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 descriptor8.06849207549
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.06849207549
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor7.41846198203913
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor4.71007237342941
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.71007237342941
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 descriptor4.09446513066706
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.09446513066706
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 descriptor3.49505664855185
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.49505664855185
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 descriptor2.84782115814376
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.84782115814376
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor2.90273700121154
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor1.13458111906401
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor0.670195500086539
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.240000000000001
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.160000000000002
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.160000000000001
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor0.24617
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor57.3136
Pybel1DdbondsNumber of double bondsConstitutional descriptor4
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.51857932953715
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 descriptor44.2865740740741
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 descriptor44.2865740740741
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.51415245468561
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor1.08873287211463
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.0309805625758
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor60.6143059011357
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor772.136257428431
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor72.4197640175148
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.5518476891908
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.41853587687467
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.06172348745445
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.431538080250521
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.463221032504351
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.279632633515964
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.354879013479569
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.440159818700136
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.449231677152615
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.323696098267634
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.604096285014922
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.587645750288422
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.585367703598091
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.413272100284767
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.619805654350147
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.554662156306703
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.466713896068641
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.482944964271707
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.463285671892839
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.223732535000576
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.262829448811466
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.49188221614052
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.414642043415353
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.271313493118176
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor139
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.686831287918255
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor46.489428443531
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor86.1971099112117
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor39.5949341311323
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor39.6278914832185
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor39.5728103900673
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor59.4031976928834
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor42.6751208977297
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor49.6046041448892
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor39.5641076274094
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor40.1545650155889
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor19.7033926369092
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.42082162292601
RDKit2DEState_VSA5MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.07602010683388
RDKit2DEState_VSA6MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.07602010683388
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor10.2130547896814
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor6.89998
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.43125
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor17.25
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor7
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor10.25
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.07813
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.4375
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.64063
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.06875
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-3.25
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.20313
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.31687
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.03378
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.28309
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.07917
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.28837
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.756
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor1.0125
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.43913
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.72222
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.93333
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor12.18622
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.49558
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.66758
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor14.15194
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor3.34738
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor4.07105
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor26.33816
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor7.41842
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.76164
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.03097
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.04172
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.8845
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.20921
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.25444
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.42592
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.28985
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptor0.07246
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.42029
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor227.042987008
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.28
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.434790109874654
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.722340442072409
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.090493048902847
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.375
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor2
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.375
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.565209890125346
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.939013911826425
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.065327752285182
RDKit1Dfr_Al_COONumber of aliphatic carboxylic acidsConstitutional descriptor2
RDKit1Dfr_allylic_oxidNumber of allylic oxidation sites excluding steroid dienoneConstitutional descriptor1
RDKit1Dfr_bicyclicBicyclicConstitutional descriptor2
RDKit1Dfr_C_ONumber of carbonyl OConstitutional descriptor2
RDKit1Dfr_COONumber of carboxylic acidsConstitutional descriptor2
RDKit1Dfr_COO2Number of carboxylic acidsConstitutional descriptor2
RDKit1Dfr_NH0Number of Tertiary aminesConstitutional descriptor1
RDKit1Dfr_nitroNumber of nitro groupsConstitutional descriptor1
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.555555555555556
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor49.07
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.38998432293144
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.643839804217063
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.986822468675734
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.649524147561391
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.952805973181313
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.684338542764077
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.855038668343926
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.650451612027096
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.336854353598983
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.26834819617517
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.630320411647273
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.22435507005057
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.358418931717378
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1.1306901615517
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.909086670326677
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.693875760898782
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.37408824501031
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.844557735020611
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.33845616797495
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.744500601477136
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.21854665067027
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.01547250618978
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.19128384844902
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1.08961321409974
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.869820765868317
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.08470127932984
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.18828874305906
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.865296645144015
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.949433138086994
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.66028565095182
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.564272098689278
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.64509115495991
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.644310738125191
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.5807962529274
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.0051754890545
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor1.75195234665097
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.62911574365509
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.174988937017546
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.64372961416546
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.237180508815417
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.58435088632621
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.769212229985689
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.290794307296106
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor7.03175679115824
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor4.12188263539854
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.70595754735223
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor5
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor2.88888888888889
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor2.6875
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor1.96333333333333
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor0.375
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor11.1308333333333
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor-2.39756944444444
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor1468.61219731147
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor38.3224763984723
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor11.3667343497592
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor3421.44612938154
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor58.4931289074327
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor15.0684958259311
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor1572.56061769817
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor39.655524428485
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor11.6288240216692
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-1.92
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor14
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor4
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor2
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor16
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor218.1
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.936111111111111
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.415486111111111
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.555555555555556
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.74111918856318
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor3.50927507071071
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor3.97366068968818
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor4.40385618977472
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor4.48385618977472
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor4.48385618977472
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.001255120930989
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor4780.20576266301
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.294117647058824
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.106995884773663
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.0926724137931035
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.0594949494949495
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.0267857142857143
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.580066609406253
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor10.592914324311
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor3.03449585250643
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor0.97104050269819
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.152368459366444
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.158574682617051
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor12.4567474048443
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor4.03292181069959
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor1.51576442593694
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.176855867326661
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.193678561465445
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.153232697329962
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.166295484459532
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.170128408563975
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.87780820751096
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.96231174361854
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.38161067055445
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.52601383509455
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.90686690042249
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor2.90355672231966
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.44324698871846
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.14595737671484
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.17654298734143
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.10403008625497
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.75480874900113
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.16237256300467
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor2.10767164115274
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.81824552733812
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.59321941756087
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.60824280059152
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.23167885897196
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.18139141980441
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.6057178197219
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.52541368958359
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.20741528764507
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor89.5220100307391
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor-0.414630532407408
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.26495473737822
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.00998472780778
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor0.5164
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.06192
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.481450553734244
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0163247515903844
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.324351930382014
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.0278959504357267
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.258199453671745
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.0443457805011417
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.122950486578518
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.11564276003716
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.280969433085268
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.0122677415612559
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.0286024626395259
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.00976170439798145
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.282011468560674
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.0875095932033679
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.157994454457454
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00643325945369886
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.290330126414877
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.0156349214293638
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.282430592717395
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.0561577482038731
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.174827144472098
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.0134557980280681
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0923721945429632
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.195041035897585
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.152918636113638
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.224007186413302
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.085941443715295
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.0221145656000748
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.304044565458628
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.197015760841154
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.103014352288088
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.459166491630023
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.069361031307174
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.0935291888869318
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.223698629093175
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.579100460616211
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.475922563756122
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.350443888522079
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor-0.227457839689799
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.492264249262286
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.47122947434307
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.320018009590605
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.841003420600532
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.614775094297133
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.468793685201046
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor1.67313261390679
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.8223646415967
PaDEL2DMATS7sMoran autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.478647561671949
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor1.5523666950849
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor11.1308333333333
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.4807958640167
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 descriptor3.64756944444444
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 descriptor3.64756944444444
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor11.1308333333333
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 descriptor4.13083333333333
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 descriptor4.13083333333333
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.56363425925926
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor11.1308333333333
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor11.1308333333333
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.644166666666667
PaDEL2DmaxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor7.11291168981481
PaDEL2DmaxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor7.02753047839506
PaDEL2DmaxHBint5Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor7.17011180555556
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.936111111111111
PaDEL2DmaxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.936111111111111
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.502777777777778
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.502777777777778
PaDEL2DmaxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.644166666666667
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.383513768077769
PaDEL2DmaxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type descriptor9.03666666666667
PaDEL2DmaxsOmMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor10.9972222222222
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.226435185185185
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.56363425925926
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor1.4395
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor1.88988157484231
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor7.1862365662201
PaDEL2DMDEC.24Molecular distance edge between all secondary and quaternary carbons MDE descriptor1.31037069710445
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor5.08567526475977
PaDEL2DMDEC.34Molecular distance edge between all tertiary and quaternary carbons MDE descriptor3.78929141627599
PaDEL2DMDEO.11Molecular distance edge between all primary oxygens MDE descriptor3.82429976314295
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor3.50520833333333
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.66397813173653
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor17.4069194217003
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor34.783395425817
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor38.2214510896408
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor41.9323212148017
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor41.1335732199217
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor41.1335732199217
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.226435185185185
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.383513768077769
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor10.9972222222222
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.44546296296296
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor-1.6650462962963
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-2.39756944444444
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor8.96706018518519
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.639027777777778
PaDEL2DminHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor7.09503358410494
PaDEL2DminHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor7.02753047839506
PaDEL2DminHBint5Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor5.73020054333848
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.598055555555556
PaDEL2DminHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.695555555555556
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.472708333333333
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.472708333333333
PaDEL2DminHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.639027777777778
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.4807958640167
PaDEL2DminsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type descriptor8.96706018518519
PaDEL2DminsOmMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor10.9972222222222
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.226435185185185
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptor-1.47685185185185
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptor-2.39756944444444
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor-1.6650462962963
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.846
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.687
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.615
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor1.042
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor6.902
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.471
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor1.68
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor-0.0068
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor49.224
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor227.172
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor4.77689338924347
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor969.293222563108
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.19995973703997
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor1.35431808081795
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor807.771454860759
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor1.12863626921246
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor715.705738771274
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.645344598802395
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor27
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor41
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor60
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor61
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor53
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor46
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor28
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor8
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.04203921568627
Pybel2DMRmolar refractivityMolecular property descriptor52.3616
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.06569555717407
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.659399332383472
Pybel2DMWMolecular weightPaDEL Weight descriptor227.17086
PaDEL2DMWMolecular weightPaDEL Weight descriptor227.042987008
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor12.1777091785906
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.48863636973214
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor5.41610040220442
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor6.38856140554563
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor7.34277918933185
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor8.31458729131958
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor9.27565983809682
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor10.2454091998255
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor11.2092359543726
PaDEL2Dn5RingNumber of 5-membered ringsRing Count descriptor2
PaDEL2DnAcidNumber of acidic groups. The list of acidic groups is defined by these SMARTS $([O;H1]-[C,S,P]=O), $([*;-;!$(*~[*;+])]), $([NH](S(=O)=O)C(F)(F)F), and $(n1nnnc1) originally presented in JOELibAcidic Group Count descriptor2
PaDEL2DnAtomNumber of atomsAtom Count descriptor25
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor3
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor3
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor17
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor26
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor4
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor4
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor4
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor22
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor22
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor13
PaDEL2DnCNumber of carbon atomsAtom Count descriptor9
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor3
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor2
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor2
PaDEL2DnF6RingNumber of 6-membered fused ringsRing Count descriptor1
PaDEL2DnFRingNumber of fused ringsRing Count descriptor1
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor9
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor5
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor4
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor7
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor6
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor6
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor2
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor2
PaDEL2DnHBDon_LipinskiNumber of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor)PaDEL HBond Donor Count descriptor2
PaDEL2DnHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptor2
PaDEL2DnHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor1
PaDEL2DnHBint5Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor5
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor4
PaDEL2DnHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor3
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor2
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor16
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor2
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor2
PaDEL2DnHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type descriptor2
PaDEL2DnNNumber of nitrogen atomsAtom Count descriptor1
PaDEL2DnONumber of oxygen atomsAtom Count descriptor6
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor7
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.726816883359592
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.827347262763981
PaDEL2DnRingNumber of ringsRing Count descriptor2
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor3
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor6
PaDEL2DnsOHCount of atom-type E-State: -OHElectrotopological State Atom Type descriptor2
PaDEL2DnsOmCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor1
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor1
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptor3
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptor1
PaDEL2DnT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor3
RDKit1DNumAliphaticCarbocyclesThe number of aliphatic (containing at least one non-aromatic bond) carbocycles for a moleculeConstitutional descriptor2
RDKit1DNumAliphaticRingsThe number of aliphatic (containing at least one non-aromatic bond) rings for a moleculeConstitutional descriptor2
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor4
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor2
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor7
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor3
RDKit1DNumSaturatedCarbocyclesThe number of saturated carbocycles for a moleculeConstitutional descriptor1
RDKit1DNumSaturatedRingsThe number of saturated rings for a moleculeConstitutional descriptor1
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor86
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor4
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.434912306244296
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.439049788411368
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.416560701623283
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.462452374310296
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.435488464886641
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.444196989639688
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.446752272375983
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.3243104489636
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.322589524927311
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.368009876594491
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.321263273051582
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.32395301891498
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.322439507019873
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.332469588554306
RDKit3DPBFPlane of Best FitGeometrical descriptor0.838510208957534
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor10.2130547896814
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor5.91790604616139
RDKit2DPEOE_VSA14MOE Charge VSA Descriptor 14MOE-type descriptor17.477535828287
RDKit2DPEOE_VSA2MOE Charge VSA Descriptor 2MOE-type descriptor14.9088554528374
RDKit2DPEOE_VSA3MOE Charge VSA Descriptor 3MOE-type descriptor4.79453718407182
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor12.1520402136678
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor12.3387276690874
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor4.92331104881767
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor5.91790604616139
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.4
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.09104245335832
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor3.58351893845611
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor4.00733318523247
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor4.49980967033027
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor4.68213122712422
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor4.65396035015752
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor4.70048036579242
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor4.36944785246702
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor3.61091791264422
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor659.177328922238
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor750.352078007612
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor906.937282297707
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor202.074414418367
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-335.717208205512
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-42.0578330800744
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor262.688720319503
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor436.419049222919
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor30.3619309374404
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.397499207522671
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.81792717086835
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor2.30446543834035
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor5.3923251609555
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor6.60672321506163
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.506081530659826
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor1.62284136855111
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor6.87597556239701
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor5.0651148323513
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor1.23133442813593
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor9.47419321551198
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor9.56703857098715
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor9.47697031473474
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor8.77486751140319
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor9.01690491939337
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor9.23405309330559
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor8.9290204126281
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor2.06613702713854
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor2.6308289477936
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.213619103236279
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.865871085912513
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor1.80852343725609
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor2.17425524847263
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.594363577730744
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor18.9211864488235
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor21.1203908341104
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor12.2100219137479
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor10.603980388434
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor25.4536301093415
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor17.3947736236664
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor10.8804367525749
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor12.3516686117159
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor12.8323356037606
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor9.26116563789723
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor4.4553264793812
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor40.6035805888061
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor9.97306225302708
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor5.57121600902528
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor17.584405775533
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor18.7119631154494
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor12.2913354400903
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor6.76951829307836
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor55.8465669288226
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor14.7192338349974
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor7.77074192467444
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor13.290281634632
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor14.662198050178
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor7.21188002742388
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor4.11482462175682
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor30.872616531837
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor11.1884737619784
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor4.85151425364599
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor13.0164490537311
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor14.9848424903246
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor6.02011156852252
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor3.66412416302578
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor30.2349486665078
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor11.0479111072907
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor3.99173078084415
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor7.50948596437077
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor8.38722459145068
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor2.20242088795601
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor1.65014764981211
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor22.5313578519575
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor6.08737310571538
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor1.7570536443174
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor5.54206861005442
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor6.44051595820813
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor1.13738780379879
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor1.06240992261971
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor16.6820765040582
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor4.56205787479371
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor1.04148735494349
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor2.92845109131356
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor3.70012574527128
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor0.218155074097598
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor0.569416350160777
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor5.01229685423118
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor2.60798388269488
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor0.46728167188897
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor0.001766038076787
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor0.002866890117246
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor1.80419418749196e-05
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor0.000314688548314
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor0.000900800841403
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor0.001965722320242
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor0.000149098254931
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor0.807521065661561
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor1.32179279362536
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor0.0063833353707
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor0.144488756522926
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor0.370134045208674
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor0.906327028909889
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor0.066519276140138
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor2.67848037536424e-10
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor4.38427702826916e-10
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor2.11729938039228e-12
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor4.79257217259568e-11
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor1.2277039182048e-10
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor3.00621155760008e-10
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor2.20638919900905e-11
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor1.71783814567597e-41
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor2.81184748995873e-41
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor1.35792581304963e-43
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor3.07370678154417e-42
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor7.87385504738397e-42
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor1.92802789787666e-41
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor1.41506339382822e-42
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor2.12496568228585e-94
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor3.4782551749849e-94
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor1.67975414859885e-96
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor3.80217510283571e-95
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor9.73995821730937e-95
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor2.38497039304332e-94
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor1.7504333325656e-95
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor5.06987794379281e-169
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor8.29864187527475e-169
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor4.0076640201619e-171
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor9.0714705903245e-170
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor2.32382102690154e-169
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor5.69021367878384e-169
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor4.17629490152881e-170
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor2.33302284793585e-265
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor3.81881404572221e-265
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor1.84422028095086e-267
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor4.17444924438798e-266
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor1.06936056654239e-265
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor2.61848483719283e-265
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor1.92181972288186e-266
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.553113065323139
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor2
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.19936215690476
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor4.64996085668921
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.176470588235294
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.352941176470588
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.176669703925286
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor0.433369867489799
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.446886934676861
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor26.548
Pybel1DsbondsNumber of single bondsConstitutional descriptor22
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor1.70281306081172
PaDEL2DSC.4Simple cluster, order 4ChiCluster descriptor0.0555555555555556
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.962250448649376
PaDEL2DSC.6Simple cluster, order 6ChiCluster descriptor0.157407407407407
PaDEL2DSCH.5Simple chain, order 5ChiChain descriptor0.185892511941735
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.38915564433802
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor0.933234260925298
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor33.142337962963
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor3.00909722222222
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor-3.08546296296296
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor51.1460648148148
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor1.28319444444444
PaDEL2DSHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type descriptor14.2079452739198
PaDEL2DSHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type descriptor7.02753047839506
PaDEL2DSHBint5Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5Electrotopological State Atom Type descriptor32.8439081854424
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor3.00583333333333
PaDEL2DSHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor2.40777777777778
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.975486111111111
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.975486111111111
PaDEL2DSHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type descriptor1.28319444444444
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor191.599453293413
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.374929609662965
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.755681254393227
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.855681254393226
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.948318813031193
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.965545875354128
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.965545875354128
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor32.6139016667861
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor9.58907436814364
RDKit2DSlogP_VSA4MOE logP VSA Descriptor 4MOE-type descriptor27.8680364072497
RDKit2DSlogP_VSA5MOE logP VSA Descriptor 5MOE-type descriptor6.42082162292601
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor12.1520402136678
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.63123179442568
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.26405470072748
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor1.63809365307428
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-7.01194740421676
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4.54332010582008
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-2.71329149659156
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.64285714285712
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor24.7254402066427
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor11.9386105759037
RDKit2DSMR_VSA4MOE MR VSA Descriptor 4MOE-type descriptor17.7537181384842
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor11.9597468753094
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor22.2663584824333
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor16.1336149700599
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor12.0854219586974
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor7.41846198203913
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor7.34925704570767
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor5.98374476865433
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor5.97807632218477
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor3.96004087669433
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor2.08133730708219
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor1.26067019704293
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor78.0917178943482
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor78.4962644682387
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor78.040938682412
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor126.164141329396
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor87.013810710311
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor102.314558355062
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor78.0190798449212
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor92.9788568870619
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor172.394219822423
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor79.2191386021942
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor79.3596234478094
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor79.1733715147772
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor121.887964477734
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor87.3127988565754
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor100.618751169692
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor79.154962920956
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor4.57962839766775
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor9.36620523181677
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor12.8023230059221
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor59.6046253434014
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor119.570207144441
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor51.4909796274847
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor51.5408621891288
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor51.4652391397448
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor76.0088797069818
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor57.396022475841
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor63.4964500019262
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor51.4551104214339
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor26.0509803921569
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.625105172339673
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor5.81117855544137
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor10.7746387389015
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor4.95119616263714
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor4.95997646548808
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor4.94833571967358
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor7.61799777985839
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor5.45704992853596
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor6.28867194810575
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.94718518255975
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor46.489428443531
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor86.1971099112117
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor39.5949341311323
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor39.6278914832185
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor39.5728103900673
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor59.4031976928834
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor42.6751208977297
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor49.6046041448892
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor39.5641076274094
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor4.01528732728994
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor4.03537810838126
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.9690516197412
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.91944340485529
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor5.3963268731095
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.92228152574184
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.44984219321726
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.46544297470486
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.40758448583941
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.19313707480933
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor5.23138622862584
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.23019401352054
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.31165452454388
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.29040457411603
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.26969062573784
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.00078404464808
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor5.21039289860244
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.0627314543243
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.10037646303068
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.07140887589466
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.08400534340546
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.54507213373246
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor4.47337278106509
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.67354659272408
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.68650852229971
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.76777941450069
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor2.4925357562379
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.50368232936177
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor4.20527770245208
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.49133106813887
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.49053465604134
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.56124086624667
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor2.30232613528104
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.27185776340463
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor4.20295665430393
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.27629950504703
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.23740499499139
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.306382854637
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor2.02208082023664
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.85456362447639
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor3.84005926815759
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.89150654616092
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.96828543123484
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.00969764624462
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.74117900431503
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.29246593704046
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor2.83470791264538
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.36387208715237
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.77573322454108
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.76043286535563
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.8623947629269
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.94852222895682
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.75937621913906
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.91399762757355
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.44463956741132
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.40723811439793
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.64127892488448
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.62077982593766
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.54397011895192
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.61894939299411
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.2064027618831
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.18287020282502
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.35367230119355
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.41834940226597
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.02330683675183
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.40712875038993
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.943804186804634
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.953615405766428
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.06629874578203
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.32582749149982
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.490774928148576
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.26075190951241
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.691740195891572
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.7029630832471
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.774819259505251
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.26171716040603
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.0561321291116501
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.13158308243531
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.247742653078224
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.203001830729192
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.620789921721179
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.666311386273938
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.00565076673231767
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.668045110406084
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.0628818012402151
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.209934842160233
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.504560308793817
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.368452686126214
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.188403623919016
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.409800266413003
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.273818516909152
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.384173002123661
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.363956504146587
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.283999638670275
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.244251364857013
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.292377915814807
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor10.1926060927739
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.55534806148941
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor4.96284463025991
PaDEL2DSRW5Self-returning walk count of order 5WalkCount descriptor3.04452243772342
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor6.60258789218934
PaDEL2DSRW7Self-returning walk count of order 7WalkCount descriptor5.47646355193151
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor8.36520683441836
PaDEL2DSRW9Self-returning walk count of order 9WalkCount descriptor7.68662133494462
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor26.6423889293518
PaDEL2DSsOHSum of atom-type E-State: -OHElectrotopological State Atom Type descriptor18.0037268518519
PaDEL2DSsOmSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor10.9972222222222
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.226435185185185
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptor-2.85638888888889
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptor-2.39756944444444
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor56.0833333333333
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor16.4849833095868
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor-0.0763657407407403
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor10.7866475149101
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor191.181453598983
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor157.640188785149
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.44177116341309
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.581527391771616
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor5.8378460608931
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.30053400916567
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor386.105557836931
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor18.7000701208773
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor339.045291739481
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor243.238805849995
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor3.93996539788913
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.93770115765109
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor12.549875048576
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.29756637127585
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor602.412252846209
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor25.0432125609998
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor486.009616101108
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor251.851088476413
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor4.08869214021961
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.05528706288387
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor11.9929580876819
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.09080173854535
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor619.666654769347
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor34.3301078065087
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor650.170689311636
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor364.862278499759
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor3.93151298952374
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor1.23865157813303
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor30.0524945282727
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.88202531949942
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor687.03154762752
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor42.7624859532016
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor803.180439072767
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor297.710814119719
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor3.41575876185375
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.19860095976457
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor49.4960313102108
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.56266061409663
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor579.28319255135
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor43.1418532158693
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor954.189295058848
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor53.368128730925
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor2.94257380254887
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor0.896341181824659
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor21.5008765712353
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.24808808297514
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor349.795849279002
PaDEL3DTDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor42.8365537583571
PaDEL3DTDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor1179.02469103145
PaDEL3DTDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor6.47836769802313
PaDEL3DTDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor2.83482721649226
PaDEL3DTDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor0.652896719377489
PaDEL3DTDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor6.37594452517079
PaDEL3DTDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor6.37594452517079
PaDEL3DTDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor198.188230126198
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor6.61698500178667
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor257.066562104055
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor6.74709753155149
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor43.5279797140796
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor87.7318767677678
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor99.3415172422046
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor110.096404744368
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor112.096404744368
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor112.096404744368
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor5.71731961578138
PaDEL2DtopoDiameterTopological diameterTopological descriptor5
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor117.74
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor3
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.666666666666667
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor5.4622140039001
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor357
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor6.47697236288968
RDKit2DTPSATopological polar surface areaMolecular property descriptor117.74
PaDEL2DTPSATopological polar surface areaMolecular property descriptor207.696572633816
Pybel2DTPSATopological polar surface areaMolecular property descriptor120.42
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor6.67495728314905
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor10.4447356831134
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor6.536642053056
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor5.46890780370165
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor107.858678829019
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 descriptor192.699688540334
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.840924009910305
PaDEL2DVC.4Valence cluster, order 4ChiCluster descriptor0.058925565098879
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.313057136078281
PaDEL2DVC.6Valence cluster, order 6ChiCluster descriptor0.0518248937250271
PaDEL2DVCH.5Valence chain, order 5ChiChain descriptor0.146608801875816
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.311440970491835
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.583393760918078
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor30.635771104835
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.0121904610409662
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.209711149733178
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.100694761121616
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.118706661146016
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.101346136285827
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.451670110115177
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.141084172107557
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.162519948416587
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.101489413328569
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.000761903815060389
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0131069468583236
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.00629342257010098
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.00741916632162602
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.00633413351786416
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0282293818821985
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.00881776075672233
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0101574967760367
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.00634308833303556
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-7.05136242393602
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-2.4992386761011
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-3.67305840835601
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-3.4097597783223
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-3.66274164687832
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-1.27168513679083
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-3.13343776226408
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-2.90712724041597
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-3.66048126099477
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor31.8285269424532
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor22.4250877597061
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor20.1889319487887
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor7.92013697071273
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor4.76354572919741
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor4.19671561001776
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor3.66456256042053
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor2.92269136312569
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor1.65906355808493
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor0.862772757753529
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor0.369731554158008
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor2.20195747455598
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor3.55385059689468
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor3.7562796445844
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor129.375041020411
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor136.329556413583
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor149.134395324736
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor133.66367687223
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor150.369303421425
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor167.852497221396
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor108.292667387289
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor169.61159886984
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor150.317324906311
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor8.08594006377569
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor8.52059727584896
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor9.320899707796
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor8.35397980451435
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor9.39808146383909
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor10.4907810763372
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor6.76829171170558
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor10.600724929365
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor9.39483280664444
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor7.7803447697369
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor7.86412026147695
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.00775661031889
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor7.8325228333582
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor8.0209508657488
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor8.19693696161936
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor7.49573991236192
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor8.21361777693133
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor8.02039769432595
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor31.1935620859961
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor32.1862731481481
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor29.0009490740741
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor-2.39756944444444
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor-5.94185185185185
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor3.23553240740741
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor29.6357240840722
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor20.4205712602111
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor93.9167382953999
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-156.02898207104
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-19.5469303425775
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor360
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor29
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor122.088033115972
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor202.831485376165
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor14.1111061991795
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor31.5149981030834
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.96968738144272
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor17.6076838081808
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor14.5622199549205
PaDEL2DWTPT.5Sum of path lengths starting from nitrogensPaDEL Weighted Path descriptor3.04546385326033
PaDEL2DXLogPXLogPXLogP descriptor-0.265
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor88
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor58.4474943824131
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor32.9210468398464
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor27.7506525805725
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor22.5535267012826
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor23.3995606820105
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor23.3995606820105
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DISCLAIMER

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