Quercetin

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.55482475
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor157.789089444062
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor123.9343269375
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.58693928276531
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor9.34461805555555
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor255.572700290617
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.34892141176471
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor145.499719023684
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor117.256124941177
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.86996122
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor4.80718954248366
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor299.466402340464
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.1983714509804
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor142.867031218304
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor120.421814980392
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.84138440490196
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor4.82244008714597
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor294.805084583481
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.50089286956522
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor150.969490852137
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor106.955187304348
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.53229663247607
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor5.96940418679549
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor247.41606072691
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.51678920547946
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor157.337654425087
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor93.0516826712329
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.31661968531429
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor6.1392694063927
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor210.0654382099
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.43758612500001
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor157.826284158959
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor83.096253625
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.31519334253508
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor5.42447916666667
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor205.638122165793
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.3785218909091
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor157.214425292185
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor84.154055709091
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.31901669076809
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor5.91212121212121
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor203.853456958575
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.31980416666667
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor158.110609762668
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor82.1675981666667
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.26180505477279
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor6.38541666666667
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor193.936795032955
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.46744850000001
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor160.94729060465
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor67.8811191250001
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.13633985799245
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor5.79722222222222
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor173.391186031064
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0380573132862266
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.1651125
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.37085668480594
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor34.7274825585937
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.225930496119902
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor3.52948676215278
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor42.2143857959012
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.0182180928970158
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0433465735294117
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.383481167294479
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-4.25969773506432
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.065856093332083
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-1.00941936019199
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor8.86278132624559
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.0020224439457116
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0134048284313725
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.225538428851355
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor1.4909420615043
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.0322148414595836
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.143065874353214
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-1.68207916919773
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.000234835341836782
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00463740217391302
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.233535324640869
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-2.46308757761548
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.0394117051424213
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.0688889360658212
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-6.62151401407227
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.0040566108672625
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0129231130136986
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.067285464153948
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.3749062718857
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0119274919624126
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.21092895322013
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-1.57266161534855
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.00475613854512379
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0273446093750001
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.0296452921517586
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-5.66387472558594
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.00411613986403808
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.55392795138889
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-1.61664352184448
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.000688507210532978
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00497737727272727
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.0342821426623858
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-1.93954407791194
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.00856386875561259
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.0669709793244954
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-3.12698343537162
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.005464043479321
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0220557916666667
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.130171593776269
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor2.40569128776041
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.0227698134103529
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.637270326967593
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-2.94393842491946
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.00975373186605517
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.042034025
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.238177438004859
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-13.2876111945313
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.0443432238888664
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-0.907134331597222
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-12.6925142279055
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor17
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor45.357076464551
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor47.6626104793322
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor-1.2436
PaDEL2DALogp2Square of AlogPALOGP descriptor1.54654096
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor32.832403248817
PaDEL2DAMRMolar refractivityALOGP descriptor83.438
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor9.43883289562501
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor30.0750500532484
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor38.68193
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor45.7603156093316
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.728006517227979
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.432496577212905
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.278799455059658
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.175747640631759
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.109722440831469
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.0660390314933001
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.0432993984238202
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.0272062075748955
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.515218245598667
Pybel1DatomsNumber of atomsConstitutional descriptor32
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor273.754392
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor5049.25086220999
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor3965.898462
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor50.78205704849
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor299.027777777778
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor8178.32640929975
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor283.863328
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor4946.99044680525
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor3986.708248
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor63.57868148
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor163.444444444444
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor10181.8576795758
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor418.116944
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor7286.2185921335
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor6141.512564
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor93.9106046499999
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor245.944444444444
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor15035.0593137575
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor586.561608
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor10416.8948687974
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor7379.907924
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor105.728467640849
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor411.888888888889
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor17071.7081901568
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor621.725612
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor11485.6487730314
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor6792.772835
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor96.1132370279429
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor448.166666666667
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor15334.7769893227
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor540.005512000001
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor10100.8821861734
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor5318.160232
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor84.1723739222449
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor347.166666666667
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor13160.8398186107
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor460.818704
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor8646.79339107015
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor4628.473064
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor72.545917992245
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor325.166666666667
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor11211.9401327216
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor399.3506
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor7589.30926860805
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor3944.044712
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor60.566642629094
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor306.5
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor9308.96616158183
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor338.69794
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor6437.891624186
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor2715.244765
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor45.453594319698
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor231.888888888889
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor6935.64744124255
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor1.21783402515925
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor5.2836
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor43.86741391379
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1111.279441875
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor7.22977587583687
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor112.943576388889
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor1350.86034546884
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.619415158498539
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.4737835
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor13.0383596880123
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-144.829722992187
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor2.23910717329082
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-34.3202582465278
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor301.33456509235
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.103144641231291
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.683646249999998
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-11.5024598714191
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor76.0380451367191
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-1.64295691443877
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-7.2963595920139
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-85.7860376290844
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.016203638586738
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.319980749999998
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-16.1139374002199
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-169.953042855468
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-2.71940765482707
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-4.75333658854166
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-456.884466970987
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.296132593310162
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.943387249999999
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-4.91183888323821
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor100.368157847656
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.870706913256121
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor15.3978135850695
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-114.804297920444
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.304392866887923
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.750055
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1.89729869771255
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-362.4879824375
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.263432951298437
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-35.4513888888889
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-103.465185398047
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.0378678965793138
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.27375575
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-1.88551784643122
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-106.674924285157
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.471012781558692
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-3.68340386284724
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-171.984088945439
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.262274087007408
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.058678
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-6.24823650126094
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor115.4731818125
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-1.09295104369694
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor30.5889756944444
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-141.309044396134
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.390149274642207
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.681361
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-9.52709752019438
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-531.50444778125
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-1.77372895555466
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-36.2853732638889
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-507.70056911622
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor44.1220911541857
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor30.1133343429677
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.497241632017075
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.25513086810573
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.129178959916104
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.0647541964569573
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.032853256081474
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.0167823776998409
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.0081429420179403
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.00412457311700204
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.37725796844924
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.223346244064373
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.360974529179239
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor10.0762074319987
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor4.93218679203836
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor16.0009410922878
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.85
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor956.242682783467
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.281221132875123
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.532644098317047
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.702220568382313
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.836782848894053
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.915654553113384
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.927245117076844
Pybel1DbondsNumber of bondsConstitutional descriptor34
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor13.80607
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor13
PaDEL2DC3SP2Doubly bound carbon bound to three other carbons PaDEL Carbon Types descriptor2
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor16.0161433790155
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 descriptor10.9393159043756
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor10.9393159043756
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor10.3799178531097
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor6.12314083453753
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor6.12314083453753
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 descriptor4.65044255697973
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.65044255697973
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 descriptor3.17295562639091
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.17295562639091
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 descriptor2.13546164529581
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.13546164529581
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor3.48356638554389
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor2.1278139485047
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.21340379447845
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.48780126482615
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.0625
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor3.77973
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor87.7478
Pybel1DdbondsNumber of double bondsConstitutional descriptor1
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.20387471202245
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 descriptor49.8112094498548
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 descriptor49.8112094498548
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.27455279392233
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.863052698283731
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.812687385467422
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor118.359143249837
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor1654.52111874491
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor129.590689522502
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.21460110869329
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.18114413117852
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.803242496060767
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.578278425388138
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.607293291561063
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.441108345047247
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.444919822826682
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.582425498691588
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.575704061805247
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.434214874224028
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.416533581699894
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.417927774007748
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.344090582964111
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.234170642631486
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.419588531284327
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.378343926307828
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.261061802578178
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.209062704934423
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.249331728353523
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.077853770272373
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.133596920009255
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.212587078717373
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.227096143065443
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.107965819258561
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor368
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.979690826073373
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor92.5984489873526
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor203.184226123908
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor71.0856601081273
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor73.1999140221766
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor71.0640733674231
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor109.113642619214
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor64.9952752113787
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor89.4388028810408
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor71.0435056127116
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor22.6773258917523
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor30.3271741582753
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor33.7919669332463
RDKit2DEState_VSA4MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor24.2654682738464
RDKit2DEState_VSA5MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.06636706846161
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor4.41715093705335
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor9.83331
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.44697
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor26
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor12
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor14
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.18182
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.54545
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.63636
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.05303
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-2
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.09091
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.30077
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.13474
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.16604
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptor0.11925
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.24078
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.74271
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.94394
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.44194
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.60797
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.82469
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor16.57019
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.53414
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.79214
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor22.43195
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor5.83192
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor4.54794
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor39.00214
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor10.37986
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor0.75319
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.02428
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.03601
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor1.01963
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.26509
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.20672
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.47351
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.20339
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.50848
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor302.04265266
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.5
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.411299307721462
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-1.0199655083686
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.112169911237862
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.818181818181818
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.54545454545455
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.22727272727273
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.588700692278538
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor1.45989645400391
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.082065760935523
RDKit1Dfr_Ar_OHNumber of aromatic hydroxyl groupsConstitutional descriptor5
RDKit1Dfr_benzeneNumber of benzene ringsConstitutional descriptor2
RDKit1Dfr_bicyclicBicyclicConstitutional descriptor1
RDKit1Dfr_phenolNumber of phenolsConstitutional descriptor4
RDKit1Dfr_phenol_noOrthoHbondNumber of phenolic OH excluding ortho intramolecular Hbond substituentsConstitutional descriptor4
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor114.07
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.30183619809504
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.06589221698218
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.746252490959909
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.761478159816765
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.703134766960768
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.04923262354722
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.613686741607148
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.742553930621352
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.779255684255684
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.18435560532904
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.566244947044082
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.14136588945518
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.677512609519986
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.883756249761354
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.893541441453836
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.975897241779595
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.15677099144285
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.872048456371125
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.13615119364767
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.899828340550693
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.01571530946105
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.888612843439115
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.958998653885842
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1.01267141314901
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.943964180273305
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.00912585240059
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.905981331219507
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.983164527657081
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor1.12458180161271
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.18292578095427
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.942285998052955
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.15667932143966
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.942912440628221
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.16329518641775
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.00128988494317
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.954360500793099
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.943782613782614
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.989327853545808
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.04889891219493
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.0055383534401
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.06503971084829
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.05653278234346
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.802854864343874
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.822788928634517
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor1.05243253931889
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor0.966155555986254
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.07112650555967
PaDEL2DGATS7sGeary autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.866385880773595
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor1.08871706650721
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor1.34181007141607
PaDEL2DGATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.33698295669619
PaDEL2DGATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor1.11724783857028
PaDEL2DGATS8mGeary autocorrelation - lag 8 / weighted by massAuto correlation descriptor1.46122390678595
PaDEL2DGATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.14198480177907
PaDEL2DGATS8sGeary autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor1.42611769950273
PaDEL2DGATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor1.28710722810784
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor11.885606700964
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor6.62261349997114
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.794700340132454
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor5.5
PaDEL2DGGI10Topological charge index of order 10Topological Charge descriptor0.0123456790123457
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor3.33333333333333
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor2.375
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor2.13333333333333
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor0.930555555555555
PaDEL2DGGI6Topological charge index of order 6Topological Charge descriptor0.668571428571429
PaDEL2DGGI7Topological charge index of order 7Topological Charge descriptor0.310763888888889
PaDEL2DGGI8Topological charge index of order 8Topological Charge descriptor0.197026958931721
PaDEL2DGGI9Topological charge index of order 9Topological Charge descriptor0.116875
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor12.1428743071303
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor-0.887671485260771
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor2011.18876928278
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor44.8462793248535
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor12.6226617646006
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor4442.26438635144
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor66.6503142254516
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor16.4387251464147
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor2146.82270569496
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor46.3338181644354
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor12.9002678182784
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-3.35
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor16
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor7
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor5
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor22
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor292.158
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.728478009259259
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor-0.0435416666666668
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.51643361445611
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.8721860514953
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor3.78659620552155
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor4.51219873517385
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor4.9375
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor5
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.001118488752973
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor86490.5230662595
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.229166666666667
PaDEL2DJGI10Mean topological charge index of order 10Topological Charge descriptor0.00411522633744856
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.0925925925925926
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.059375
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.060952380952381
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.033234126984127
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge descriptor0.0278571428571429
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge descriptor0.0155381944444444
PaDEL2DJGI8Mean topological charge index of order 8Topological Charge descriptor0.0151559199178247
PaDEL2DJGI9Mean topological charge index of order 9Topological Charge descriptor0.014609375
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.552596625752628
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor13.6247374962625
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor4.58993794690075
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor1.95686721795076
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.697746276183411
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.698026300941317
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor16.84375
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor6.48148148148148
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor3.16534777176177
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.707377000334798
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.730607286407949
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.697360843160037
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.70342498588274
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.724549844247166
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor13.083421910728
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor13.4072508109257
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor11.4210392667796
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor11.4675843716702
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor13.129870489779
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor13.0526310509696
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor11.3318416200009
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor2.40228392298206
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.39772240710371
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.21882492568954
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.7921792662105
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor2.4119049354983
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor2.28024431837628
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.90351818767118
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.899344369599283
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.981700163504016
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.549207568396715
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.718194031876684
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.906737858897403
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.936478189150175
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.645465468534874
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor122.107669542329
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor2.12649725928286
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.87998668628084
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.87998668628084
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor1.988
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.05
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.478701498447848
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.262527510209171
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.279738335556766
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.122660711955644
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.291488287163911
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.285996074844691
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.209946944842346
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.0531420578878211
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0811860303209782
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.164523710867182
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.042932627177588
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.142587397508688
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.0405344697385837
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.0398461125866021
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.00617057068823016
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0280863179584406
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.170357213288075
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.0709261770835145
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.174441723535655
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.0195181171394458
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.156854444029722
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.106592150548122
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0782685321444386
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0490827851661774
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.0395913026395132
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0527927489526808
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.0597619335145134
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.0372541631412591
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.124973050760393
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.165611988038459
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.0216253766570466
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.163094883599167
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.0182186111867502
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.156942917970041
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.0382960332447013
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.0180913246648485
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0301453692041927
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.0250078239704823
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor-0.0558504082361702
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.0379048818228935
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor-0.0189747076097962
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-0.0740738820763617
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.143574073088825
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.133580387109799
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.0949563840035525
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor0.0692734143254243
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.100782381313715
PaDEL2DMATS7sMoran autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.180556089287864
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-0.069737800738186
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.256290605505911
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.254578090695738
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.173743499699662
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor-0.382625235564133
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.196269315786981
PaDEL2DMATS8sMoran autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-0.257015932549899
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-0.300667982930546
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor12.1428743071303
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.507678165572654
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.55433815192744
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.55433815192744
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor12.1428743071303
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 descriptor5.14287430713026
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 descriptor5.14287430713026
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor1.32096655328798
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor0.133919123204838
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor12.1428743071303
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor12.1428743071303
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.62587593167815
PaDEL2DmaxHBint10Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptor6.06793746156345
PaDEL2DmaxHBint3Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor6.48141404503163
PaDEL2DmaxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor6.91673735095678
PaDEL2DmaxHBint5Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor5.68414056459283
PaDEL2DmaxHBint6Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor7.3519086414959
PaDEL2DmaxHBint7Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor7.22607862276693
PaDEL2DmaxHBint8Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptor7.59993277022583
PaDEL2DmaxHBint9Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptor5.76944487549557
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.728478009259259
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.728478009259259
PaDEL2DmaxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.62587593167815
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.238288581640455
PaDEL2DmaxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type descriptor9.97895408163265
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor5.35323885109599
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.32096655328798
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor1.9632
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor2.60102270204339
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor15.9185341240238
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor15.1241433338169
PaDEL2DMDEO.11Molecular distance edge between all primary oxygens MDE descriptor2.46636671578064
PaDEL2DMDEO.12Molecular distance edge between all primary and secondary oxygens MDE descriptor1.41714461162103
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor3.0530303030303
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.48905838323353
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor14.3490599125223
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor28.1869869822216
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor39.1599088305366
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor45.7658530535419
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor47.131175413625
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor47.194164478125
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.133919123204838
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.238288581640455
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor12.1428743071303
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor0.949156392482511
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor-0.887671485260771
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-0.887671485260771
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor5.35323885109599
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor0.533762755102041
PaDEL2DminHBint10Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptor5.29061829623608
PaDEL2DminHBint3Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor2.85735951788028
PaDEL2DminHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor3.04927368705665
PaDEL2DminHBint5Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor3.1856481295994
PaDEL2DminHBint6Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor3.35046335342538
PaDEL2DminHBint7Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor4.95763912842267
PaDEL2DminHBint8Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptor7.59993277022583
PaDEL2DminHBint9Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptor5.40658908075026
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.654965277777778
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.654965277777778
PaDEL2DminHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type descriptor0.533762755102041
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.507678165572654
PaDEL2DminsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type descriptor9.28809490927276
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor5.35323885109599
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor-0.887671485260771
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor1.893
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor1.502
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor1.441
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor2.596
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor12.13
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor2.874
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor2.34
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor1.988
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor76.244
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor302.238
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor6.93296731567707
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor4109.45808549504
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.13869132228497
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor4.94250709211192
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor3608.93071288954
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor4.34051528749157
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor831.452137327956
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.698576534431138
PaDEL2DMPC10Molecular path count of order 10Path Count descriptor109
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor36
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor49
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor65
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor84
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor95
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor103
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor109
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor118
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.03345588235294
Pybel2DMRmolar refractivityMolecular property descriptor78.035
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.05480699198835
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.709772898432729
Pybel2DMWMolecular weightPaDEL Weight descriptor302.2357
PaDEL2DMWMolecular weightPaDEL Weight descriptor302.04265266
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor12.0314513653624
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.79579054559674
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor5.67332326717149
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor6.58340922215876
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor7.47816969415979
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor8.39231000926955
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor9.29366997956319
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor10.2096110321265
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor11.1145501646739
PaDEL2Dn6HeteroRingNumber of 6-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2Dn6RingNumber of 6-membered ringsRing Count descriptor3
PaDEL2DnAtomNumber of atomsAtom Count descriptor32
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor22
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor24
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor34
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor8
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor8
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor8
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor26
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor26
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor16
PaDEL2DnCNumber of carbon atomsAtom Count descriptor15
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor1
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor5
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor10
PaDEL2DnF10HeteroRingNumber of 10-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnF10RingNumber of 10-membered fused ringsRing Count descriptor1
PaDEL2DnFRingNumber of fused ringsRing Count descriptor1
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor10
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor7
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor7
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor7
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor7
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor7
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptor5
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor5
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 descriptor5
PaDEL2DnHBint10Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptor4
PaDEL2DnHBint3Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptor4
PaDEL2DnHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptor5
PaDEL2DnHBint5Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptor3
PaDEL2DnHBint6Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptor4
PaDEL2DnHBint7Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptor5
PaDEL2DnHBint8Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptor1
PaDEL2DnHBint9Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptor4
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor5
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor22
PaDEL2DnHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor5
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor5
PaDEL2DnHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type descriptor5
PaDEL2DnONumber of oxygen atomsAtom Count descriptor7
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor7
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.200514052643877
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.874435751974318
PaDEL2DnRingNumber of ringsRing Count descriptor3
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor1
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor6
PaDEL2DnsOHCount of atom-type E-State: -OHElectrotopological State Atom Type descriptor5
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor1
PaDEL2DnT10HeteroRingNumber of 10-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT10RingNumber of 10-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DnT6HeteroRingNumber of 6-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count descriptor1
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor3
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor4
RDKit1DNumAromaticCarbocyclesThe number of aromatic carbocycles for a moleculeConstitutional descriptor2
RDKit1DNumAromaticHeterocyclesThe number of aromatic heterocycles for a moleculeConstitutional descriptor1
RDKit1DNumAromaticRingsThe number of aromatic rings for a moleculeConstitutional descriptor3
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor7
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor5
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor7
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor1
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor112
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor15
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.798497517455607
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.798684200627545
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.804918000223199
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.820404857605299
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.798240562106691
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.802283323921827
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.816366562831444
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.146614376713772
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.142834875773623
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.156375622245365
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.12821467259756
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.146633613252988
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.140155803374591
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.137132926162106
RDKit3DPBFPlane of Best FitGeometrical descriptor0.400742633472901
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor29.9497879112569
RDKit2DPEOE_VSA10MOE Charge VSA Descriptor 10MOE-type descriptor22.4682680226748
RDKit2DPEOE_VSA11MOE Charge VSA Descriptor 11MOE-type descriptor17.2592710854423
RDKit2DPEOE_VSA12MOE Charge VSA Descriptor 12MOE-type descriptor11.1783022251844
RDKit2DPEOE_VSA2MOE Charge VSA Descriptor 2MOE-type descriptor4.79453718407182
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor18.1991012053848
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor17.6961856286202
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.5
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.49650756146648
PaDEL2DpiPC10Conventional bond order ID number of order 10Path Count descriptor7.13807303404435
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor4.12713438504509
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor4.70953020131233
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor5.2257466737132
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor5.73334127689775
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor6.04500531403601
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor6.3261494731551
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor6.65672652417839
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor6.97260625130175
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor781.801113019586
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor3409.41113674367
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor3898.9841495454
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor274.411802380838
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-680.503390750321
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-74.8378296238841
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor392.770945630675
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor974.01772799459
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor54.7528598986182
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.434190440299098
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor5.89434889434889
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor3.72096549802363
PaDEL3DRDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor1.5332128182959
PaDEL3DRDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor2.15628007365426
PaDEL3DRDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor0.319312778643823
PaDEL3DRDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor0.412380563254092
PaDEL3DRDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor1.42160863255339
PaDEL3DRDF100uRadial distribution function - 100 / unweightedRDF descriptor1.58188726953833
PaDEL3DRDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor0.322169853678623
PaDEL3DRDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor4.10603650576564
PaDEL3DRDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor4.88286759805549
PaDEL3DRDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor1.29879874045759
PaDEL3DRDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor0.939514480635986
PaDEL3DRDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor6.76074829183357
PaDEL3DRDF105uRadial distribution function - 105 / unweightedRDF descriptor3.53191725042679
PaDEL3DRDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor1.01979661671679
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor7.97900058183894
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor9.53250718234973
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.718090885394919
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor1.81548061387414
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor10.2184119476454
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor6.93205283667875
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor1.52621012172614
PaDEL3DRDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor2.02590201281197
PaDEL3DRDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor2.35333764613628
PaDEL3DRDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor0.187913146855757
PaDEL3DRDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor0.309928954467722
PaDEL3DRDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor3.10032582999016
PaDEL3DRDF110uRadial distribution function - 110 / unweightedRDF descriptor1.61187260571891
PaDEL3DRDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor0.313860638136678
PaDEL3DRDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptor1.93322727725247
PaDEL3DRDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptor2.58321384628586
PaDEL3DRDF115mRadial distribution function - 115 / weighted by relative massRDF descriptor0.114704272105281
PaDEL3DRDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptor0.313706798876527
PaDEL3DRDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptor2.1041762155757
PaDEL3DRDF115uRadial distribution function - 115 / unweightedRDF descriptor1.76985099309284
PaDEL3DRDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptor0.247274867921022
PaDEL3DRDF120eRadial distribution function - 120 / weighted by relative Sanderson electronegativitiesRDF descriptor0.322302504063912
PaDEL3DRDF120iRadial distribution function - 120 / weighted by relative first ionization potentialRDF descriptor0.527558032901287
PaDEL3DRDF120mRadial distribution function - 120 / weighted by relative massRDF descriptor0.002548368764794
PaDEL3DRDF120pRadial distribution function - 120 / weighted by relative polarizabilitiesRDF descriptor0.057668993668829
PaDEL3DRDF120sRadial distribution function - 120 / weighted by relative I-stateRDF descriptor0.114465093655919
PaDEL3DRDF120uRadial distribution function - 120 / unweightedRDF descriptor0.361736041639185
PaDEL3DRDF120vRadial distribution function - 120 / weighted by relative van der Waals volumesRDF descriptor0.026550104704268
PaDEL3DRDF125eRadial distribution function - 125 / weighted by relative Sanderson electronegativitiesRDF descriptor3.62060892229823e-17
PaDEL3DRDF125iRadial distribution function - 125 / weighted by relative first ionization potentialRDF descriptor5.92640240054768e-17
PaDEL3DRDF125mRadial distribution function - 125 / weighted by relative massRDF descriptor2.86203815354911e-19
PaDEL3DRDF125pRadial distribution function - 125 / weighted by relative polarizabilitiesRDF descriptor6.47831125755343e-18
PaDEL3DRDF125sRadial distribution function - 125 / weighted by relative I-stateRDF descriptor1.2857535801797e-17
PaDEL3DRDF125uRadial distribution function - 125 / unweightedRDF descriptor4.06361625340741e-17
PaDEL3DRDF125vRadial distribution function - 125 / weighted by relative van der Waals volumesRDF descriptor2.98246442029962e-18
PaDEL3DRDF130eRadial distribution function - 130 / weighted by relative Sanderson electronegativitiesRDF descriptor1.03772393527903e-54
PaDEL3DRDF130iRadial distribution function - 130 / weighted by relative first ionization potentialRDF descriptor1.69860091303086e-54
PaDEL3DRDF130mRadial distribution function - 130 / weighted by relative massRDF descriptor8.20305523009756e-57
PaDEL3DRDF130pRadial distribution function - 130 / weighted by relative polarizabilitiesRDF descriptor1.85678674400534e-55
PaDEL3DRDF130sRadial distribution function - 130 / weighted by relative I-stateRDF descriptor3.68517366458964e-55
PaDEL3DRDF130uRadial distribution function - 130 / unweightedRDF descriptor1.164696861895e-54
PaDEL3DRDF130vRadial distribution function - 130 / weighted by relative van der Waals volumesRDF descriptor8.5482160086443e-56
PaDEL3DRDF135eRadial distribution function - 135 / weighted by relative Sanderson electronegativitiesRDF descriptor5.7701558096414e-114
PaDEL3DRDF135iRadial distribution function - 135 / weighted by relative first ionization potentialRDF descriptor9.44489338000261e-114
PaDEL3DRDF135mRadial distribution function - 135 / weighted by relative massRDF descriptor4.56122338356101e-116
PaDEL3DRDF135pRadial distribution function - 135 / weighted by relative polarizabilitiesRDF descriptor1.03244692099221e-114
PaDEL3DRDF135sRadial distribution function - 135 / weighted by relative I-stateRDF descriptor2.0491024161018e-114
PaDEL3DRDF135uRadial distribution function - 135 / unweightedRDF descriptor6.47617553730941e-114
PaDEL3DRDF135vRadial distribution function - 135 / weighted by relative van der Waals volumesRDF descriptor4.75314643784194e-115
PaDEL3DRDF140eRadial distribution function - 140 / weighted by relative Sanderson electronegativitiesRDF descriptor6.1889151318911e-195
PaDEL3DRDF140iRadial distribution function - 140 / weighted by relative first ionization potentialRDF descriptor1.01303405812588e-194
PaDEL3DRDF140mRadial distribution function - 140 / weighted by relative massRDF descriptor4.89224647474651e-197
PaDEL3DRDF140pRadial distribution function - 140 / weighted by relative polarizabilitiesRDF descriptor1.10737501429795e-195
PaDEL3DRDF140sRadial distribution function - 140 / weighted by relative I-stateRDF descriptor2.19781256662378e-195
PaDEL3DRDF140uRadial distribution function - 140 / unweightedRDF descriptor6.94617305007021e-195
PaDEL3DRDF140vRadial distribution function - 140 / weighted by relative van der Waals volumesRDF descriptor5.09809802087172e-196
PaDEL3DRDF145eRadial distribution function - 145 / weighted by relative Sanderson electronegativitiesRDF descriptor1.28031911787386e-297
PaDEL3DRDF145iRadial distribution function - 145 / weighted by relative first ionization potentialRDF descriptor2.09569341966332e-297
PaDEL3DRDF145mRadial distribution function - 145 / weighted by relative massRDF descriptor1.01207345027124e-299
PaDEL3DRDF145pRadial distribution function - 145 / weighted by relative polarizabilitiesRDF descriptor2.29085933680961e-298
PaDEL3DRDF145sRadial distribution function - 145 / weighted by relative I-stateRDF descriptor4.54667964673157e-298
PaDEL3DRDF145uRadial distribution function - 145 / unweightedRDF descriptor1.43697529575714e-297
PaDEL3DRDF145vRadial distribution function - 145 / weighted by relative van der Waals volumesRDF descriptor1.05465856645581e-298
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor8.61619022738171
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor8.460685498419
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor8.61756230365761
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor7.52441330883969
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor10.1208475100578
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor8.19178595867166
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor7.82543331194645
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor3.54918990021198
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor4.54751489644584
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.313605084842162
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor1.4907980286202
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor2.02165392853069
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor3.75712211962347
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor1.01143692867837
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor27.6394785544181
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor28.9730980193537
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor20.7543714625857
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor17.4663000333713
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor37.8989291184037
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor25.4690750726725
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor18.1653830502062
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor2.68633035104627
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor3.01636975488247
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor1.29334297467459
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor1.12636518428084
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor3.63748895211292
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor2.51141125587817
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor1.1027378152754
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor12.6331255048081
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor15.3071148055363
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor5.65649207501888
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor4.47412080388445
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor17.3853045908833
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor11.9977717032398
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor4.46590443928129
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor4.2874480997234
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor4.72314651483252
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor2.05746665550648
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor1.52844249395192
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor7.69511874837117
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor3.7982761423469
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor1.48912090991496
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor19.3165327451456
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor22.7237380992046
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor7.71095498465101
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor7.83507682260616
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor21.4671747143949
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor18.0512691889632
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor7.51729541609748
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor11.524578212436
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor11.8313667900493
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor9.32835899673002
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor5.92629433732207
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor18.8937616534443
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor10.0331850416274
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor6.775532226154
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor15.4236781144303
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor17.1268010720845
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor8.04882267552672
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor4.92302494947651
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor32.7041976120508
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor12.9731848334671
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor5.41338131169515
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor8.86687844660498
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor9.94875998899225
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor4.74219946924892
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor5.12048929996338
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor9.49971077706161
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor8.58777381569264
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor4.86504692909986
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor14.1865561811349
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor15.4576847267654
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor8.94344611269406
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor8.07242952436008
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor18.964219222201
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor13.3345462527137
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor8.08708603303321
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor11.677999657832
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor13.5266350635632
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor3.98441564075366
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor4.58567402556516
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor14.5867980438653
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor10.8863823128341
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor4.22334831713222
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor6.20200675145623
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor6.68442066207235
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor3.02476543282143
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor1.88543421020798
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor11.3469218456339
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor5.18085922828722
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor2.17822490709036
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor5.25347266499274
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor6.35438443969566
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor2.79095521401797
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor3.06863850554925
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor4.92379986250724
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor5.32135879950967
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor2.86926359876379
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor9.26978112198554
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor10.2894891665277
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor5.40259325063154
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor5.23640268199232
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor12.2748135917372
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor8.77723776198157
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor5.16819474450135
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor4.86487410756854
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor5.33284295905276
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor3.3592481280231
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor1.83082629201786
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor8.82105870006782
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor4.2635376800805
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor2.17725385570697
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor4.47714041645899
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor4.66849805295887
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor2.63119009993484
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor1.36323973366861
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor10.6622149807758
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor3.64506519131333
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor1.62470870888296
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.422409588807473
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor3
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.145256564351771
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor5.00132112186607
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.0416666666666667
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.25
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.089980661476114
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor1.16869520032945
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.577590411192527
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor33.6
Pybel1DsbondsNumber of single bondsConstitutional descriptor16
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor1.96120930317351
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.622659585250946
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.168957858462184
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor0.533011447054058
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor12.1428743071303
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor5.64087171750141
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor-3.87980977576215
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor65.4056047249274
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptor2.92978997646273
PaDEL2DSHBint10Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10Electrotopological State Atom Type descriptor22.9000941517148
PaDEL2DSHBint3Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3Electrotopological State Atom Type descriptor20.8066280262042
PaDEL2DSHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type descriptor24.4630958146273
PaDEL2DSHBint5Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5Electrotopological State Atom Type descriptor14.0446785618801
PaDEL2DSHBint6Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6Electrotopological State Atom Type descriptor21.7070386699927
PaDEL2DSHBint7Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7Electrotopological State Atom Type descriptor29.5181353262463
PaDEL2DSHBint8Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8Electrotopological State Atom Type descriptor7.59993277022583
PaDEL2DSHBint9Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9Electrotopological State Atom Type descriptor22.5497198054092
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor3.48290859370608
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor3.48290859370608
PaDEL2DSHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type descriptor2.92978997646273
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor239.649868263473
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.303286722891221
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.57443721029906
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.75731924110431
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.90243974703477
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.9875
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor1
RDKit2DSlogP_VSA1MOE logP VSA Descriptor 1MOE-type descriptor5.42879039190054
RDKit2DSlogP_VSA11MOE logP VSA Descriptor 11MOE-type descriptor28.7475591664195
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor25.5326369742035
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor39.5435234634332
RDKit2DSlogP_VSA8MOE logP VSA Descriptor 8MOE-type descriptor22.2929432666785
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.73946360153236
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.21193930114801
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor1.74485905369072
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-7.57605985037409
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4.64550264550256
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-2.79296134640636
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.74999999999996
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor29.9497879112569
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor10.969244356107
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor40.5551629182804
RDKit2DSMR_VSA9MOE MR VSA Descriptor 9MOE-type descriptor40.071258076991
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor22.3544491017964
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor16.0161433790155
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor10.3799178531097
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor10.0367803821477
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor8.6116343909562
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor7.1319586540455
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor5.54727864543721
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor4.11344285026292
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor2.80223938021423
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor142.080750226257
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor146.839909018699
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor142.032374777666
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor233.43174102767
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor128.857385943317
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor185.084159523865
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor141.986286859229
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor185.196897974705
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor406.368452247816
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor143.18768160905
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor147.611143119429
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor143.142739630015
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor230.272277336447
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor131.1787258097
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor183.76182668029
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor143.099923222865
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor4.74640214217379
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor7.55708558826412
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor11.1309704082854
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor135.852443203476
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor277.29292523547
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor105.007777098142
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor108.327938366681
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor104.973927775296
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor165.550382021818
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor96.8016985902051
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor134.063775039109
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor104.941677261385
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor33.0705882352941
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.110371171429514
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor8.41804081703206
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor18.4712932839916
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor6.50853098222955
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor6.70959741451952
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor6.50648816500067
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor10.4669216971112
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor5.96266935498637
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor8.35281030364956
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor6.50454196467569
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor92.5984489873526
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor203.184226123908
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor71.0856601081273
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor73.1999140221766
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor71.0640733674231
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor109.113642619214
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor64.9952752113787
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor89.4388028810408
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor71.0435056127116
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.96853895233171
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.96239220261467
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.95167815567925
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.87732317567135
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor4.72244195184337
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.89232853580854
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.80565943604617
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.81217594090943
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.77057466948609
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.73484406375607
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor4.32970498862957
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.7402238176817
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.45351287729275
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.44397473241577
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.42369824083513
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.30630219973659
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor4.2595005705064
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.33122810193659
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.08210604575645
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.06656334897247
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.05119462844709
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.8855117862799
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor4.09310990383957
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.91850646629611
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.90580660471212
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.92828542082189
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor2.82031961170372
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.72526463794981
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor4.04949204456445
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.73511206342298
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.83835647124736
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.86361455838287
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor2.74824458195446
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.69497781804406
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor3.92886729748167
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.69909143350512
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.77414519651283
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.77008630871706
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor2.69468744446675
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.50908666602188
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor3.59096963068243
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.54377161262117
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.54005838848598
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.52067743236994
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor2.45593282750732
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.11039079617074
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor3.4044374604832
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.19236037166426
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.9084681244308
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.91023636439964
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.95115348240493
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.01475772744231
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.86064553346402
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.99242313933232
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.77320047369245
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.7651584220766
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.84131881342172
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.8652379296095
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.73099107858277
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.85773696829411
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.35310923553009
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.35816540383621
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.41267464620064
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.53359628199502
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.2463898561316
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.49493855714606
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.945953913159206
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.952013575754892
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.07760118305726
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.18935747378668
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.84535375627265
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.13927554391313
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.837580020599537
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.804158578175838
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.04542948086291
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.07258805652185
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.794142922231
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.06664265238346
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.784517404529945
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.760584268864348
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.96335961560023
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.989456722136797
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.742363144132101
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.984011526720604
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.607510314458432
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.602468574375594
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.805165571593755
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.955068554907961
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.471608646550677
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.905108810163361
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.254575019904289
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.269451030585981
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.54464137556915
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.760991856366908
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.102023494378185
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.680797272714301
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor10.2302340759329
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.89182029811063
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor5.26269018890489
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor6.83625927727707
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor8.50774873258824
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor33.7538237436271
PaDEL2DSsOHSum of atom-type E-State: -OHElectrotopological State Atom Type descriptor47.9094915667012
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor5.35323885109599
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor67.1666666666666
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor22.7127327498473
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor1.76106194173925
PaDEL3DTDB10e3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor86.8373657523383
PaDEL3DTDB10i3D topological distance based autocorrelation - lag 10 / weighted by first ionization potentialAuto correlation 3D descriptor1743.04672426905
PaDEL3DTDB10m3D topological distance based autocorrelation - lag 10 / weighted by massAuto correlation 3D descriptor505.277969102704
PaDEL3DTDB10p3D topological distance based autocorrelation - lag 10 / weighted by polarizabilitiesAuto correlation 3D descriptor7.73454791515168
PaDEL3DTDB10r3D topological distance based autocorrelation - lag 10 / weighted by covalent radiusAuto correlation 3D descriptor2.37105288970203
PaDEL3DTDB10s3D topological distance based autocorrelation - lag 10 / weighted by I-stateAuto correlation 3D descriptor74.9034949523864
PaDEL3DTDB10u3D topological distance based autocorrelation - lag 10 / unweightedAuto correlation 3D descriptor10.0917725786846
PaDEL3DTDB10v3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumesAuto correlation 3D descriptor1117.21462526476
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor10.6726055277279
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor183.621339671031
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor160.844459755266
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.52684846247793
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.592653250648977
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor6.14882575016054
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.28268360535871
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor406.718758997731
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor19.0826564444614
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor329.775926239413
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor289.401678812358
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor4.34960067780357
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor1.04418467777414
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor11.4236278855771
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.31682714264649
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor701.839271267122
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor27.1167487165041
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor477.36829737072
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor355.454342210102
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor4.96875072111551
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor1.27630800430442
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor19.1550758996595
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.17990765837718
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor810.302307535395
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor34.7359409568196
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor633.81116965582
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor401.749989987315
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor5.56091692755267
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor1.46622084288269
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor25.2773866026366
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.06124804932897
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor896.482898317748
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor42.1388822120286
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor776.976772764608
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor445.904965117478
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor6.78862928695524
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.76285690954134
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor27.950143336385
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.96025353169534
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor1078.03066634922
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor50.1466606359843
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor925.862031013837
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor538.479953154862
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor8.14078588747544
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor2.09988248059069
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor36.4431375379228
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.93481997570756
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor1279.17010662626
PaDEL3DTDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor58.0143480329378
PaDEL3DTDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor1085.53262803291
PaDEL3DTDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor611.313880276374
PaDEL3DTDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor9.04399598269736
PaDEL3DTDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor2.36013615621128
PaDEL3DTDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor46.2612070550964
PaDEL3DTDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor6.91742517055663
PaDEL3DTDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor1412.49472436221
PaDEL3DTDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor67.5582390972832
PaDEL3DTDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1269.93846774972
PaDEL3DTDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor580.774455275487
PaDEL3DTDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor9.28366591078809
PaDEL3DTDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor2.52912621499082
PaDEL3DTDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor47.8637780983403
PaDEL3DTDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor7.94039851882039
PaDEL3DTDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor1438.32611459456
PaDEL3DTDB9e3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor73.1312806426693
PaDEL3DTDB9i3D topological distance based autocorrelation - lag 9 / weighted by first ionization potentialAuto correlation 3D descriptor1473.69056465966
PaDEL3DTDB9m3D topological distance based autocorrelation - lag 9 / weighted by massAuto correlation 3D descriptor543.067697557361
PaDEL3DTDB9p3D topological distance based autocorrelation - lag 9 / weighted by polarizabilitiesAuto correlation 3D descriptor8.29268009021074
PaDEL3DTDB9r3D topological distance based autocorrelation - lag 9 / weighted by covalent radiusAuto correlation 3D descriptor2.3432830577142
PaDEL3DTDB9s3D topological distance based autocorrelation - lag 9 / weighted by I-stateAuto correlation 3D descriptor53.39341044749
PaDEL3DTDB9u3D topological distance based autocorrelation - lag 9 / unweightedAuto correlation 3D descriptor8.85726349528523
PaDEL3DTDB9v3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumesAuto correlation 3D descriptor1229.82903288268
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor16.3850502033094
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor281.824390246983
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor16.7866733815335
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor48.5258756625954
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor91.9099536478495
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor121.17107857669
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor144.390359525563
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor158
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor160
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor14.1890717608659
PaDEL2DtopoDiameterTopological diameterTopological descriptor10
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor127.45
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor5
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor1
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor13.9779576697574
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor814
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor8.47616284185825
RDKit2DTPSATopological polar surface areaMolecular property descriptor131.36
PaDEL2DTPSATopological polar surface areaMolecular property descriptor385.35835776453
Pybel2DTPSATopological polar surface areaMolecular property descriptor131.36
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor16.4485132841747
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor10.4303735158486
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor16.2693535584961
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor13.880825276207
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor121.572285280082
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 descriptor249.566769283928
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.4594316186373
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.630907437046037
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.100125366292956
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.0576473536265635
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.10213767530591
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor90.0086048450218
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.122720327420498
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0394878273559925
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0997071313648243
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.089740535264524
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0998115653472329
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0222705150191331
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.104553962305467
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0279826700564554
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0999111206982853
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.00557819670093174
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.00179490124345421
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.00453214233476474
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.00407911523929655
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.00453688933396513
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.00101229613723332
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.00475245283206667
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0012719395480207
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.00454141457719479
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-4.61526400134342
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-7.10987821009699
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-5.07213976794673
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-5.30383197044223
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-5.06983667769938
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-8.36988167804905
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-4.96771430135253
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-7.86757375134765
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-5.06764341868817
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor96.0078671619509
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor60.9391014046365
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor58.8133077258202
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor10.9393159043756
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor6.12314083453753
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor4.65044255697973
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor3.17295562639091
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor2.13546164529581
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor1.40971972678664
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor0.773579491704328
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor0.42483103105121
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor1.17258376465237
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor1.48297520496577
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor1.7340551364347
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor244.088991210377
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor135.255258732843
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor348.381585955055
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor548.576699070466
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor347.567830881093
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor183.711195514498
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor474.354918076301
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor210.998325798325
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor346.802615755612
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor11.0949541459262
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor6.14796630603832
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor15.8355266343207
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor24.935304503203
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor15.7985377673224
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor8.35050888702263
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor21.5615871852864
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor9.59083299083294
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor15.7637552616187
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor12.0945723291251
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor10.7957603567977
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor12.8772564589022
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor13.8761196291539
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor12.8721116540204
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor11.4694028568188
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor13.5563027903992
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor11.7740704374469
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor12.8672627323369
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor90.9234028983504
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor5.35323885109599
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor12.1428743071303
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor47.6336121995222
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor-0.889988662131518
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor-2.71394174645166
RDKit2DVSA_EState6VSA EState Descriptor 6MOE-type descriptor5.64087171750141
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor88.2640209211893
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor57.9170864182688
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor183.08282039924
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-454.020122271951
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-49.9305088236804
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor986
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor40
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor262.049998844954
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor649.847824375361
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor36.5301635286494
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor44.5248231738497
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor2.02385559881135
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor18.4263008232292
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor18.4263008232292
PaDEL2DXLogPXLogPXLogP descriptor1.834
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor120
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor78.219429906037
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor60.0583254675037
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor39.7349367586925
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor27.3734936758692
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor24.5625
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor24.375
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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.