CB-170

CB-170



ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.87140722727273
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor147.88187381232
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor478.687961090909
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor3.09397448702486
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor2.39436200135789
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor395.602307417109
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.09461104347826
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor136.079569605726
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor212.708021173913
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor2.82958838826087
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor2.66326713186617
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor394.952214211654
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.24852633333334
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor138.658795582317
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor231.720215666667
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor2.84089071833333
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor2.55144032921811
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor387.017578784522
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.7021058478261
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor145.974038658612
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor332.28672526087
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor2.89818227967063
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor2.34023843131018
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor370.44184447421
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.68004977500001
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor148.084294257509
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor286.23331785
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor2.7322749545
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor2.27562871513489
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor343.96807760027
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.630701
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor149.654628785997
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor265.568351764706
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor2.64403301367203
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor2.21085379739459
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor331.921677590304
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.00410467857143
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor152.380525334104
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor344.607935714286
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor2.85047232517318
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor2.10201515448429
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor347.878787238869
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor9.75211164705883
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor157.649926664345
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor488.626191705882
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor3.18886348647059
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor1.95404215641446
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor369.926656647904
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor10.7197958333333
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor162.142778171465
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor776.236833333333
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor3.83200145666667
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor1.87730528882792
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor426.844300835773
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.00988049944960593
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.12782704338843
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor0.92980009064486
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor155.822602338843
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.219349954909903
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor0.0867589097106494
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor29.7058607157685
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.00184390188084242
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0019348617499104
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.0323121861135571
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1.54309846352863
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor2.82091828639254e-05
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.0103738989903372
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.0915526001527625
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.00308395141390456
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00988929338842957
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.165151173469293
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-7.88694770247928
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.000144180267971061
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.014931044101348
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.467935511891893
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.000996586295537165
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0127676641214517
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.0693003712253793
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor18.7297361789436
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.0273131103087493
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.00213217806217041
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor2.13171319702337
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.00063013901736547
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0152312445247934
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.114198041931647
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-21.5114230524793
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.0436123878726654
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.0110465390908713
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-6.5192737155455
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.00033444830030869
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.022613007292173
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.0172839039612986
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-27.7405327559553
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.0279441670861527
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.00568675020711726
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-1.84196430815961
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.000518725514648455
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0229783226092091
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.0553071977711536
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-24.4687877804014
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.00971107015580551
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.000402385783979527
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.868607832366501
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.00166733725605004
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0191920861691788
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.130491711413973
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-32.7087228040837
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.0655392155126731
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.0110903975310569
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-7.04406337259306
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.00198133132720309
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0662470247933878
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.322274287150252
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor68.6712187520659
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.030199220186574
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.0215047973184899
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-0.380956907858382
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor12
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor27.6184294618695
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor26.5330123251562
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor4.9965
PaDEL2DALogp2Square of AlogPALOGP descriptor24.96501225
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor41.5562299458905
PaDEL2DAMRMolar refractivityALOGP descriptor92.4848
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor17.8093383570909
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor27.544496896351
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor38.380379
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor24.1553292975095
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.753551198224541
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.442055585642475
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.27969711003317
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.189831679803156
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.110489271004383
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.067502534522996
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.0448679436307977
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.0282822454930799
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.424591601374409
Pybel1DatomsNumber of atomsConstitutional descriptor22
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor195.170959
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor3253.40122387105
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor10531.135144
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor68.067438714547
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor52.6759640298735
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor8703.25076317639
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor186.176054
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor3129.8301009317
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor4892.284487
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor65.08053293
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor61.2551440329218
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor9083.90092686805
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor296.946948
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor4991.7166409634
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor8341.927764
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor102.27206586
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor91.8518518518518
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor13932.6328362428
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor400.296869
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor6714.80577829613
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor15285.189362
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor133.316384864849
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor107.650967840268
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor17040.3248458137
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor347.201991
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor5923.37177030035
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor11449.332714
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor109.29099818
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor91.0251486053955
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor13758.7231040108
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor293.443834
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor5088.2573787239
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor9029.32396
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor89.8971224648489
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor75.169029111416
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor11285.3370380703
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor252.114931
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor4266.65470935491
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor9649.0222
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor79.813225104849
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor58.8564243255601
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor9740.60604268832
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor165.785898
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor2680.04875329386
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor8306.645259
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor54.21067927
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor33.2187166590459
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor6288.75316301436
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor64.318775
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor972.85666902879
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor4657.421
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor22.99200874
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor11.2638317329675
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor2561.06580501464
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.21737098789133
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.81219495454546
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor20.4556019941869
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor3428.09725145454
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor4.82569900801786
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor1.90869601363429
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor653.528935746907
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.0424097432593756
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0445018202479391
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.743180280611814
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor35.4912646611586
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.000648811205870285
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.238599676777755
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor2.10570980351354
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.111022250900564
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.356014561983465
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-5.94544224489456
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-283.930117289254
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.00519048964695818
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.537517587648528
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-16.8456784281081
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.0458429695947096
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.587312549586778
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-3.18781707636745
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor861.567864231406
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.25640307420247
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.0980801908598387
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor98.0588070630752
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.0252055606946188
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.609249780991734
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-4.56792167726587
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-860.456922099173
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-1.74449551490662
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.441861563634852
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-260.77094862182
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.0113712422104954
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.768842247933883
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.587652734684153
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-943.178113702479
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.950101680929193
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.193349507041987
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-62.6267864774267
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.0145243144101567
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.643393033057854
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-1.5486015375923
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-685.12605785124
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.271909964362554
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.0112668019514268
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor24.321019306262
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.0283447333528507
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.326265464876039
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor2.21835909403754
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-556.048287669423
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-1.11416666371544
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.188536758027967
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-119.749077334082
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.0118879879632185
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.397482148760327
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor1.93364572290151
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor412.027312512396
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.181195321119444
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.129028783910939
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-2.28574144715029
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor24.5683483936887
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor24.7200372866753
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.745752881092771
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.372833041915474
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.209167674406873
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.133487675007855
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.0634132814367832
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.0329977066850461
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.0199014921048394
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.0112484019424014
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.76849689557118
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.196805934683696
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.131969323677393
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor12.455826600575
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor6.88570127240644
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor34.9748563419037
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 descriptor663.857966671971
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.287077488621983
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.44252158312759
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.537414254310874
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.735413264786011
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.768253086026443
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.798616546419962
Pybel1DbondsNumber of bondsConstitutional descriptor23
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor6.219621
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types descriptor10
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 descriptor14.3174727662663
RDKit2DChi0nSimilar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor8.87780211863347
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor14.1693047407627
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor8.8411117128495
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor4.81090952724488
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor7.45666083830947
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 descriptor3.57080761367885
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor6.2750302322062
RDKit2DChi3nSimilar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor2.42797918096782
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor5.47299467532204
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 descriptor1.50277464529034
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.04383750896559
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor3.06481463478275
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor2.3096701778697
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.84868338468441
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.886807954742133
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.727272727272727
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.579767613734704
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor3.66993
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor68.678
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.13647105523175
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 descriptor4.29945475972739
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 descriptor26.6407772388791
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.08768777161694
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor1.74924300472752
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.14937010832093
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor-260.309389308414
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor784.25044093954
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor87.7656665376886
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor0.992953709554576
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.00928302756435
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.0390436483594
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.564287322999341
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.520485626540941
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.936917833038434
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.622326141498102
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.495954006286732
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.499902019793338
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.583580896818206
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.295409460294474
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.275334702425156
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.538190981944775
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.304943362468801
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.243468094163722
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.248842556727799
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.265261446311754
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.276774271937931
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.29186744265084
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.274134189744308
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.222100604354022
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.253531609104122
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.260538451043217
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.190201305229442
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor271
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.96697814211471
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor70.4834826244969
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor127.524674826647
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor54.1648561625907
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor55.2996592934585
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor47.7663372481914
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor53.8153215131789
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor65.1736802397187
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor56.0056610874989
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor47.961734803383
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor30.135799882448
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor16.1495362971353
RDKit2DEState_VSA6MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor18.1991012053848
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor81.2065792316276
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor11.00003
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.57895
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor20.75
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor9
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor11.75
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor1.09211
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.47368
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.61842
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptor0.07895
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-2.75
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.14474
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.42545
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptor0.19893
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.22652
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.10655
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.86363
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.95263
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.43818
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.66471
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.95263
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor20.55035
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.57294
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.74494
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor12.33806
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor3.98939
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor4.85167
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor32.88841
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor8.84106
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor1.0816
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.03015
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.03921
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.64937
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.20997
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.25535
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.60774
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.45455
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.40909
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor391.805443856
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.545454545454545
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.665424799105153
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.663276380139674
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.079015172857996
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.473684210526316
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor1.63157894736842
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.334575200894847
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.333494977092024
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.03253376353573
RDKit1Dfr_benzeneNumber of benzene ringsConstitutional descriptor2
RDKit1Dfr_halogenNumber of halogensConstitutional descriptor7
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor58.07
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.02504899518041
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.61545562225501
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.821415179780722
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.560502378805653
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.457872076404006
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.996345998612824
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.488882434240465
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.13140807425049
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.786415517325847
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.04958606305315
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.716197484029445
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor0.585058764294008
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.03288990520438
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor0.624683110418372
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.774990684030203
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.832149780107165
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.01736031551279
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.807760761479549
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.794307742216913
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.925058647243047
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.847486514841464
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.826660252230905
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.07609576733244
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1.11046983961545
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor1.11729319586831
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.25882591997638
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.20702646049981
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.31490261200911
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor1.00476648744859
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.14406496441079
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1.05334801809641
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.19366578958778
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.31886769387939
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.1902683521277
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor1.3308733172638
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor1.16146065467713
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.27892697986201
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1.07132742318729
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.2932002737434
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.26712825528226
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.963420809059727
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.1943190110774
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor1.4156868977164
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.5072352560415
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.829245444397694
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor1.56961835688172
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.53414181552294
PaDEL2DGATS7sGeary autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.637081850761756
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor1.31229267919738
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor1.20456015467608
PaDEL2DGATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.14661298456144
PaDEL2DGATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.532801912940179
PaDEL2DGATS8mGeary autocorrelation - lag 8 / weighted by massAuto correlation descriptor1.16647607030498
PaDEL2DGATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.01902169723296
PaDEL2DGATS8sGeary autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.298491860401808
PaDEL2DGATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor0.781171205140694
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor10.4946881144701
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor5.96872091322756
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.758280922670105
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor4.5
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor3.77777777777778
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor2.0625
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor1.72
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor0.805555555555555
PaDEL2DGGI6Topological charge index of order 6Topological Charge descriptor0.546122448979592
PaDEL2DGGI7Topological charge index of order 7Topological Charge descriptor0.239583333333333
PaDEL2DGGI8Topological charge index of order 8Topological Charge descriptor0.0655076845553036
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor2.58040424400213
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor1.02351438929481
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor1929.40359985641
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor43.9249769477049
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor12.4491880781174
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor5671.31480356794
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor75.3081323866682
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor17.8331440744789
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor1959.81799683016
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor44.2698316783581
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor12.5142621144162
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor0.47
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor3
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor19
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor392.303
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.37282169452143
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.0855881125598388
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.39461698385454
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.1497614407676
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor2.61074823395288
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor3.57262366389516
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor3.73215889136457
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor3.87966400490259
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.000710812774971
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor15575.9814392422
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.225
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.125925925925926
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.0589285714285714
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.0637037037037037
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.0366161616161616
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge descriptor0.0287432867883996
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge descriptor0.0199652777777778
PaDEL2DJGI8Mean topological charge index of order 8Topological Charge descriptor0.0131015369110607
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.571984464151601
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor15.8512697648256
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor6.07166493451408
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor2.91330546182321
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.605125759580973
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.594200698606422
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor15.39
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor5.78
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor2.7412254610351
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.627301088479142
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.630651125117322
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.606557802916055
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.604131258186037
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.641921020805448
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor8.42572085920181
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor8.09224682892067
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor10.7966339426795
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor8.83599024101944
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor7.8995960016844
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor7.93092549548278
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor8.55673678269625
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.62383799265321
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.56746506420911
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.19414083162047
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.65058993867061
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.47399476400812
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.49017393013901
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.53948273599811
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.38676971005891
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.43365540122534
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor1.37535250041781
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.23585573983716
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.33474635985166
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.35333355508069
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.14370420649566
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor144.611360913733
PaDEL2DLipinskiFailuresNumber failures of the Lipinski's Rule Of 5Rule Of Five descriptor1
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor2.13232161796554
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.663844538143
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.58820686789633
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor7.9274
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor1.02563636363636
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.186620311073036
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0151365602975804
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.0347517562524081
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.00990291806430688
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.000128603549864016
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.119571569363138
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.00308197096286002
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.312125052952415
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0773646415209561
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.17762008751231
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.0506149145508992
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.000657307032637787
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.172098106709094
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.0157522960323955
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.100863959420281
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0998823393157457
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.0745325494400804
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.120199097549501
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.124518422262581
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.0245758973836976
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.0717606945450942
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.0637760287907918
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.119155103028629
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.122819994405943
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.138050723897563
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.198825606736865
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.127324549463712
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.219460859186111
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor-0.0338493314041962
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.176903155175533
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.0185888387570617
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.178026373193488
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.127395362801103
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor-0.0655465845073804
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.0620067644490724
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.0524999284999853
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.179761042734788
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.0594828913522641
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor-0.157029772402293
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.0442720408116532
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.0046379764951119
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.0292402849618636
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.168750300989748
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.15014104731234
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.140343835978195
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor-0.209910002227772
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.298788370116571
PaDEL2DMATS7sMoran autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.127830070341416
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-0.237127058528687
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.200529470935005
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.518255159763666
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.346605996700581
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor0.440701270042567
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.137675980826977
PaDEL2DMATS8sMoran autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.247868459737574
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-0.0128243012886734
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor6.15936192995717
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.082654797812442
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor0.322164623050867
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 descriptor1.50650699168556
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 descriptor0.580404244002127
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor2.04825081884606
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptor2.58040424400213
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptor1.81536249685059
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor6.15936192995717
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.07228262281136
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.37282169452143
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.37282169452143
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.079957118423745
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.07228262281136
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor2.58040424400213
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor2.181
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor1.31037069710445
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor10.3413478022919
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor14.0290966993736
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor1.60103963612736
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.25890960805661
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor24.5005920501572
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor33.5623255331139
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor39.0941670513373
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor59.6373892439353
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor65.4273099337121
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor69.2854488125321
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.160159674981104
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.079957118423745
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptor2.43260520772095
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor1.63248285322359
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.160159674981104
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.02351438929481
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptor0.349930748019372
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor0.349930748019372
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.082654797812442
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptor1.02351438929481
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor1.63248285322359
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.146
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.112
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor2.473
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor11.593
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.621
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor2.01
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor7.9274
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor86.948
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor395.327
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor7.08055830357
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor5039.65042605932
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.08298130449465
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor3.8697530586779
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor4653.49716116381
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor3.57324087001082
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor1302.31835200903
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor1.01525255851933
PaDEL2DMPC10Molecular path count of order 10Path Count descriptor35
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor30
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor41
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor48
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor59
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor61
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor57
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor53
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor46
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor1.05739750445633
Pybel2DMRmolar refractivityMolecular property descriptor86.948
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.07682248559889
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.92948786151768
Pybel2DMWMolecular weightPaDEL Weight descriptor395.32322
PaDEL2DMWMolecular weightPaDEL Weight descriptor391.805443856
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor11.780575733867
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.61512051684126
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor5.49306144334055
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor6.38856140554563
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor7.28276117960559
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor8.18172045512811
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor9.07966204833407
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor9.98012446707483
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor10.8794612865715
PaDEL2Dn6RingNumber of 6-membered ringsRing Count descriptor2
PaDEL2DnAtomNumber of atomsAtom Count descriptor22
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor12
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor20
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor23
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor6
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor6
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor6
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor17
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor17
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor14
PaDEL2DnCNumber of carbon atomsAtom Count descriptor12
PaDEL2DnClNumber of chlorine atomsAtom Count descriptor7
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptor3
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor9
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor3
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor7
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor3
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor19
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor3
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.254859319375186
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.920464906923908
PaDEL2DnRingNumber of ringsRing Count descriptor2
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor1
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor8
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptor7
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor2
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor2
RDKit1DNumAromaticCarbocyclesThe number of aromatic carbocycles for a moleculeConstitutional descriptor2
RDKit1DNumAromaticRingsThe number of aromatic rings for a moleculeConstitutional descriptor2
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor7
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor1
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor100
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor12
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count descriptor7
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.736750506387315
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.729467132404281
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.751534058986095
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.753767416744881
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.737705201944037
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.736087505457358
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.761280680536965
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.141989449136765
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.141297499903994
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.152730154039623
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.140806053451831
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.13764926773663
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.138306482838399
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.136965585678126
RDKit3DPBFPlane of Best FitGeometrical descriptor0.644511891854951
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor87.2729463000892
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor12.1327341369232
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor11.126902983394
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor35.1584331961893
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.444444444444444
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.29583686600433
PaDEL2DpiPC10Conventional bond order ID number of order 10Path Count descriptor6.3578422665081
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor3.95124371858143
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor4.53259949315326
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor5.01727983681492
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor5.53338948872752
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor5.78382518232974
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor5.98393628068719
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor6.20050917404269
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor6.33682573114644
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor1294.94705122731
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor4676.90693007236
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor5081.0268755406
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor523.550048187245
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-521.859692110321
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-62.1684037218911
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor263.240658878831
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor262.390748829219
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor25.5972628157976
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.33973606315098
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor6.272921108742
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor3.75328835919435
PaDEL3DRDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor3.77298132350273e-11
PaDEL3DRDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor3.12462139240853e-11
PaDEL3DRDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor2.05234443678531e-10
PaDEL3DRDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor4.01472819745404e-11
PaDEL3DRDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor1.39310215526871e-11
PaDEL3DRDF100uRadial distribution function - 100 / unweightedRDF descriptor2.35600443352402e-11
PaDEL3DRDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor2.80356653414357e-11
PaDEL3DRDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor1.59691993053662
PaDEL3DRDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor1.32250062989602
PaDEL3DRDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor8.68657821074434
PaDEL3DRDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor1.6992396528085
PaDEL3DRDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor0.589632549507774
PaDEL3DRDF105uRadial distribution function - 105 / unweightedRDF descriptor0.997182364219682
PaDEL3DRDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor1.18661368585916
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor1.30639851337812
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor1.67139958436928
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.116152748592188
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor0.552607397384307
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor0.903848023856262
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor1.38401620572142
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor0.374950710082013
PaDEL3DRDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor1.30385361725654e-11
PaDEL3DRDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor1.07979567236945e-11
PaDEL3DRDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor7.09241972943182e-11
PaDEL3DRDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor1.38739565180052e-11
PaDEL3DRDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor4.81423343667307e-12
PaDEL3DRDF110uRadial distribution function - 110 / unweightedRDF descriptor8.1417972672891e-12
PaDEL3DRDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor9.68846663510347e-12
PaDEL3DRDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptor2.05329068077459e-44
PaDEL3DRDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptor1.70044732159585e-44
PaDEL3DRDF115mRadial distribution function - 115 / weighted by relative massRDF descriptor1.11690447009121e-43
PaDEL3DRDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptor2.18485152373413e-44
PaDEL3DRDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptor7.58138837041654e-45
PaDEL3DRDF115uRadial distribution function - 115 / unweightedRDF descriptor1.28215899641068e-44
PaDEL3DRDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptor1.52572635375367e-44
PaDEL3DRDF120eRadial distribution function - 120 / weighted by relative Sanderson electronegativitiesRDF descriptor6.23660072284739e-99
PaDEL3DRDF120iRadial distribution function - 120 / weighted by relative first ionization potentialRDF descriptor5.16488536880121e-99
PaDEL3DRDF120mRadial distribution function - 120 / weighted by relative massRDF descriptor3.39245061147141e-98
PaDEL3DRDF120pRadial distribution function - 120 / weighted by relative polarizabilitiesRDF descriptor6.63619950152121e-99
PaDEL3DRDF120sRadial distribution function - 120 / weighted by relative I-stateRDF descriptor2.3027471284918e-99
PaDEL3DRDF120uRadial distribution function - 120 / unweightedRDF descriptor3.89438952735302e-99
PaDEL3DRDF120vRadial distribution function - 120 / weighted by relative van der Waals volumesRDF descriptor4.63419338030495e-99
PaDEL3DRDF125eRadial distribution function - 125 / weighted by relative Sanderson electronegativitiesRDF descriptor3.65360295818486e-175
PaDEL3DRDF125iRadial distribution function - 125 / weighted by relative first ionization potentialRDF descriptor3.02575734774989e-175
PaDEL3DRDF125mRadial distribution function - 125 / weighted by relative massRDF descriptor1.98740758634121e-174
PaDEL3DRDF125pRadial distribution function - 125 / weighted by relative polarizabilitiesRDF descriptor3.88770088183438e-175
PaDEL3DRDF125sRadial distribution function - 125 / weighted by relative I-stateRDF descriptor1.34902394661689e-175
PaDEL3DRDF125uRadial distribution function - 125 / unweightedRDF descriptor2.28145968128691e-175
PaDEL3DRDF125vRadial distribution function - 125 / weighted by relative van der Waals volumesRDF descriptor2.71486077039618e-175
PaDEL3DRDF130eRadial distribution function - 130 / weighted by relative Sanderson electronegativitiesRDF descriptor4.12829443926861e-273
PaDEL3DRDF130iRadial distribution function - 130 / weighted by relative first ionization potentialRDF descriptor3.41887648336528e-273
PaDEL3DRDF130mRadial distribution function - 130 / weighted by relative massRDF descriptor2.2456199486243e-272
PaDEL3DRDF130pRadial distribution function - 130 / weighted by relative polarizabilitiesRDF descriptor4.39280735090879e-273
PaDEL3DRDF130sRadial distribution function - 130 / weighted by relative I-stateRDF descriptor1.52429481829233e-273
PaDEL3DRDF130uRadial distribution function - 130 / unweightedRDF descriptor2.57787652995319e-273
PaDEL3DRDF130vRadial distribution function - 130 / weighted by relative van der Waals volumesRDF descriptor3.06758691354442e-273
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor4.79779311835777
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor4.795000406532
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor4.83914910474157
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor4.79877206856618
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor4.71389313055616
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor4.79128114557666
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor4.79350968892192
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor0.530876848776124
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor0.675625973474326
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.068915154581459
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor0.230451378913977
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor0.333802045708519
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor0.559812404643493
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.15793292598736
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor10.3719697807799
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor10.8404953332266
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor9.80249441128762
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor9.70077762516591
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor9.69214969609313
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor10.4202104548363
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor9.5679754052479
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor2.85819500371776
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor2.58140058004337
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor7.98980792208398
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor2.92863029564094
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor1.56960718591057
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor2.19449299031621
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor2.3803447555583
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor4.90060888815584
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor5.90823343976144
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor3.85583806196298
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor2.95542165812832
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor2.92759712280536
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor4.83604373801696
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor2.31678161989865
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor18.8706187751276
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor17.3003697376613
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor46.6906776326718
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor19.1203061885572
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor11.3618369088081
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor14.8650400869061
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor15.7434331178303
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor18.0657789408221
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor17.4491479810933
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor32.2877349672708
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor17.5260499218187
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor13.4693605325315
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor15.6937443448536
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor15.3188705322298
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor6.14459205014317
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor6.24743386005293
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor8.56722218466078
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor5.39694917345282
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor4.27897645615286
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor5.44696219603609
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor4.71048280574296
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor5.66619550006088
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor5.21199452087296
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor23.0611448007517
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor5.09875775286614
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor2.13329930899225
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor3.8964006313603
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor3.48563773606257
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor7.81167321918275
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor7.22366969159735
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor16.7198249517747
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor8.0179737808161
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor5.15826136773335
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor6.4429981983583
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor6.91006521748544
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor8.22431848215453
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor8.15467358250097
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor20.1955717170095
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor7.14919422388884
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor4.83675545998265
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor6.87685689239317
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor5.76879259324327
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor3.34616925217488
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor3.18034478481905
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor6.25988457428395
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor3.33627674338185
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor2.39083339392302
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor2.87543779399452
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor2.92974888525735
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor0.78097028388594
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor0.723947756483933
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor1.71079803023794
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor0.774607539686805
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor0.440978304834351
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor0.619580310749529
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor0.641200991771187
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor0.800131589886121
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor0.756035615896707
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor1.63738298949872
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor0.759792392571417
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor0.469990225551468
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor0.637157155161368
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor0.621736842475054
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor1.11504990700063
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor0.923716511525742
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor6.05560477617203
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor1.186329308344
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor0.412333234459856
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor0.696798578556473
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor0.828852401304849
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor0.06801908118603
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor0.066013773806162
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor0.202366318862202
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor0.055403460822875
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor0.027009693261262
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor0.049652819592793
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor0.038473602973716
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor1.48927079947883
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor1.23335023424415
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor8.10101184741517
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor1.58469310067027
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor0.549885139268755
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor0.929961827383916
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor1.1066234936514
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor1
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor2
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.128134523575837
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor8.19262591897539
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.05
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.4
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.124541741058256
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor4.45325357020034
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor22.564
Pybel1DsbondsNumber of single bondsConstitutional descriptor11
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor1.70582049641632
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.818189256128475
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.100916476718207
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor0.406374506316198
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptor7.46888694675401
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor15.6358987321495
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor7.31496740751628
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptor1.09094105620643
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptor1.09094105620643
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor159.696011377246
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.312734245778324
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.482070726633211
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.585444168050876
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.801138792882057
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.836913582387218
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.869990693138632
RDKit2DSlogP_VSA12MOE logP VSA Descriptor 12MOE-type descriptor81.2065792316276
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor18.1991012053848
RDKit2DSlogP_VSA7MOE logP VSA Descriptor 7MOE-type descriptor35.1584331961893
RDKit2DSlogP_VSA8MOE logP VSA Descriptor 8MOE-type descriptor11.126902983394
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.46848920863303
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.921626388168022
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor4.62829337094495
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor1.63761467889908
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-2.17821100917426
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.583020408163293
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor4.52941176470585
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor81.2065792316276
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor53.3575344015741
RDKit2DSMR_VSA9MOE MR VSA Descriptor 9MOE-type descriptor11.126902983394
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor22.3355562874252
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor14.3174727662663
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor8.8411117128495
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor8.39091330099509
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor7.7830988719294
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor5.30348500821039
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor3.98264953685676
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor2.73694456147866
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor1.61208799310555
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor107.484862180276
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor110.296924382012
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor91.7314102329038
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor106.618326024524
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor133.50329754149
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor112.04536343982
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor92.1898378954204
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor140.966965248994
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor255.049349653294
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor108.489617954604
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor110.927510858127
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor95.0454857204938
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor107.738799225876
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor132.012942640476
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor112.444272140143
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor95.4466894210075
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor4.97281790083118
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor6.95603842076394
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor10.2190172985833
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor102.877837221635
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor179.609507823452
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor78.9343038361058
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor80.1773421745099
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor71.9342489420997
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor78.5515424409427
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor92.6153913047956
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor80.9509714779552
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor72.1478543225794
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor23.2627450980392
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.259219520504851
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor7.41931396047335
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor13.4236499817523
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor5.70997989234759
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor5.83829004516456
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor5.00239398528915
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor5.67046311715135
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor6.94804961265665
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor5.91811958632329
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor5.02350996952671
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor70.4834826244969
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor127.524674826647
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor54.1648561625907
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor55.2996592934585
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor47.7663372481914
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor53.8153215131789
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor65.1736802397187
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor56.0056610874989
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor47.961734803383
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.95479887872863
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.95217860240634
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor4.24445825401351
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.94901988651145
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor3.91081744596446
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.9304486239964
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.72624892863004
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.72067480699843
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor4.12606166811063
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.72010434308834
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.66712941487986
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.69210168302248
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.0379624724115
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.01963897814132
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.69167262052727
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.04267534509672
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor2.92318240207789
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.00216133928407
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.92076269509048
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.91430839467026
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.6191383407884
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.90663246530269
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor2.82545430225422
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.85424281091543
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.87098066528685
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.89432905216013
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.5172231551364
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.81829108499951
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor2.81676770818023
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.78003883627118
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.61201227685055
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.58639361415473
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor3.3218738530291
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.61319318990976
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor2.45167478046332
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.54776023151046
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.7714360593178
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.74003202290163
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor3.2490861957303
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.79077095290016
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.41180442043884
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.62023070518141
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.76943895866233
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.73202665853303
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor3.04741033735526
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.78571170514044
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.39675120107326
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.61397187229036
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.9221612483595
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.92286106551134
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.90168673945405
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.93727597715578
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.97304623678191
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.95418495954315
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.67533202956894
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.67787762021797
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.63938464463345
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.69520956739444
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.74131914814619
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.72014295355148
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.954962803604503
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.967451608408739
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor0.921485406828211
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.965005781017085
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.06808208822885
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.998025060634088
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.831860105777832
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.831986503045092
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor0.833321423893868
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.913876421346192
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor0.941396234004881
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.959947467499965
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.829173860901361
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.806002952349062
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor0.821995847294328
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.884297393079963
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.89259248612863
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.931838470809377
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.479570812515478
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.496880708246065
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.394233235762571
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.500180942966714
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.637167873208159
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.555119397343909
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.445621595321308
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.512922921783202
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.0607652908049807
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.0582587673393704
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.144602030418935
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.0534134646201719
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.495344019826953
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.527716061884348
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.281624982084175
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.261811111249924
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.157438391041269
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.141942184800919
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor10.0428581139839
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.71357206670431
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor5.08140436498446
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor6.65801104587075
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor8.32772616646141
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptor7.31496740751628
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor23.6900946831755
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor30.4197530864198
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor20.448732953389
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor23.1047856789035
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor12.0221414086882
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor199.26107029799
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor341.080475373968
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor4.28979232293756
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.875720899512569
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor3.87616857664495
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.46184578019525
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor595.655669524381
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor20.7835468431558
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor346.228073731113
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor610.203314947619
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor7.25889024285724
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor1.48621627821748
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor6.37304858412852
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.49572694703576
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor986.731592989515
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor29.8926311977275
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor496.619379758698
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor1161.96390281573
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor10.1190106124147
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor2.08906424962892
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor8.03507055740269
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor3.41090391985082
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor1294.60755083699
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor38.8875081202481
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor657.146744112213
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor1364.74484894885
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor12.4088942152381
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor2.57169242634762
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor10.057028362769
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor4.42444054467359
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor1556.82090607271
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor44.8589729885388
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor768.748856105539
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor1424.87288638896
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor14.0796209981115
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor2.91596607118936
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor11.6564553455834
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor5.17245861240748
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor1779.39481337314
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor55.8757299771848
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor936.933540575099
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor2165.88334584337
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor18.0552259029627
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor3.74841793636711
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor13.2679085621241
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor6.19022464446452
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor2220.42227197998
PaDEL3DTDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor73.4905146294463
PaDEL3DTDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor1183.10777290897
PaDEL3DTDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor3713.23039734919
PaDEL3DTDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor24.2732003485001
PaDEL3DTDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor5.07085904474219
PaDEL3DTDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor14.8199104633942
PaDEL3DTDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor7.52519812683995
PaDEL3DTDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor2825.94585111551
PaDEL3DTDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor97.4851666457306
PaDEL3DTDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1470.6110309667
PaDEL3DTDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor7165.22872076939
PaDEL3DTDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor34.961422950795
PaDEL3DTDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor7.3304284916435
PaDEL3DTDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor16.9825465260238
PaDEL3DTDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor9.05849456553649
PaDEL3DTDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor3886.72367464989
PaDEL3DTDB9e3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor126.729918162298
PaDEL3DTDB9i3D topological distance based autocorrelation - lag 9 / weighted by first ionization potentialAuto correlation 3D descriptor1764.78074844611
PaDEL3DTDB9m3D topological distance based autocorrelation - lag 9 / weighted by massAuto correlation 3D descriptor13188.7007901749
PaDEL3DTDB9p3D topological distance based autocorrelation - lag 9 / weighted by polarizabilitiesAuto correlation 3D descriptor49.8749557952077
PaDEL3DTDB9r3D topological distance based autocorrelation - lag 9 / weighted by covalent radiusAuto correlation 3D descriptor10.4946881144701
PaDEL3DTDB9s3D topological distance based autocorrelation - lag 9 / weighted by I-stateAuto correlation 3D descriptor19.004327006252
PaDEL3DTDB9u3D topological distance based autocorrelation - lag 9 / unweightedAuto correlation 3D descriptor10.4946881144701
PaDEL3DTDB9v3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumesAuto correlation 3D descriptor5289.01802729597
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor11.4363285619139
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor786.790707066075
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor11.0933672943551
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor30.6815736448
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor47.2947516968872
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor57.4364611469634
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor78.5977206056936
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor82.1074956100205
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor85.3526081078571
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor14.3661272747177
PaDEL2DtopoDiameterTopological diameterTopological descriptor9
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor5
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor0.8
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor11.7224359195272
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor469
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor7.98718474823347
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor10.7083371255442
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor10.2443785833191
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor10.7744329807025
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor11.23992372519
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor112.681048536308
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 descriptor260.254078997834
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.24792751344359
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor1.1803477895437
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.529313342982782
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.0388755292455091
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.172137812150482
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor58.0285490274301
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.0371549832015287
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.0497186436850126
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.0359488533796949
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0330378025385867
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.0543249486789505
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0368631053288305
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.0175957767929355
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.0312683072300671
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.0537026142725689
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.0019555254316594
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.00261677072026382
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor0.00189204491472079
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor0.0017388317125572
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor0.00285920782520792
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor0.0019401634383595
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor0.000926093515417658
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor0.00164570038052985
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor0.00282645338276679
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-6.25604902103392
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-5.70261305437099
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-6.31875037135375
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-6.47919539916135
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-5.53426622533393
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-6.27103375905269
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-7.67618308528948
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-6.58378546164259
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-5.55615783189967
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor55.8113151764282
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor88.5035438655537
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor57.291390224862
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor14.1693047407626
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor7.45666083830947
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor6.2750302322062
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor5.47299467532204
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor3.04383750896559
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor1.94686469441772
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor1.21399101839521
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor0.641158910716879
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor3.36021319662771
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor4.13578036873931
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor5.341980874637
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor126.553015392724
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor131.423015011136
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor115.834197617064
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor116.259322630046
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor113.555088178847
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor115.704599506569
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor117.574741711369
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor116.527242822656
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor113.621959558689
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor6.66068502066967
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor6.91700079005982
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor6.09653671668756
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor6.11891171737087
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor5.97658358836039
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor6.08971576350365
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor6.18814430059838
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor6.13301278013977
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor5.98010313466787
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor9.19725649733308
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor9.2690003617093
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor9.02910369172723
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor9.03606414824631
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor8.9913473473965
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor9.02697673556514
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor9.05744103895661
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor9.04043767031564
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor8.99246590780245
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor50.4054038441047
RDKit2DVSA_EState10VSA EState Descriptor 10MOE-type descriptor42.0981663972173
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor1.71584642087288
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor1.10293209876543
RDKit2DVSA_EState6VSA EState Descriptor 6MOE-type descriptor4.86083286092215
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor51.3370977170656
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor51.0259176843867
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor411.92431259772
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-410.594356144764
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-48.9135223215159
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor650
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor35
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor207.115304127815
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor206.446602798938
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor20.1396885097975
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor37.5298909313162
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.9752574174377
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor17.6274367203947
PaDEL2DXLogPXLogPXLogP descriptor5.425
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor100
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor98.0723376450762
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor96.6367431964239
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor89.8862298169847
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor64.0102249125719
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor56.3165154567502
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor51.8979404534497
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DISCLAIMER

ExHuMId is a knowledgebase compiled through manual curation of published scientific literature wherein environmental contaminants were detected in human milk samples across India. We are not responsible for any errors in published scientific articles from where the human milk exposome specific to India was compiled. We are also not responsible for any omission of published scientific articles containing information on human milk exposome specific to India. Importantly, our primary goal to build this resource was to enable future research on human exposome studies specific to India. Hence, the views expressed in this work are solely based on our scientific understanding of the topic, and they do not necessarily reflect the views or policies of our employers or funders.