1-Heptanol, 2-(phenylmethylene)-

1-Heptanol, 2-(phenylmethylene)-




ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.23680628571429
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor161.683580329928
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor65.5996278571428
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.38800177419943
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor193.351494002102
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.43735097142857
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor143.513628483321
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor70.2292384857143
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.77360142502857
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor242.68501337805
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.30117501639345
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor151.441465863605
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor48.4002198852459
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.44997845493102
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor186.766263989526
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.14479260000001
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor158.05916498985
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor36.4086841
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.2116970264547
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor148.377126872567
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.20251970000001
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor161.509439832862
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor32.700953475
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.11466245179715
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor135.247864175678
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.23991539726028
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor160.060398279776
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor36.0364622739726
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.14865834689763
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor141.737983085343
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.29280997260274
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor161.660122131999
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor32.525856
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.08690130541818
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor132.38172908195
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.25402981818182
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor163.277269265165
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor26.124256
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.01463717834361
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor118.636803613432
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.14632392592592
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor167.779650779608
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor19.5068876481481
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.916107051207872
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor102.175277211706
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.007898395749139
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.033257025306123
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.313117577412
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor31.5230548212245
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.238948860746694
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor53.2137978855005
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.003036589325557
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.002385260408163
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.062965195764276
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.550288656326559
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.010047617257143
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.05021839539983
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.000772800399201
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.002998844509869
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.092665497475218
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-4.14330635284043
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.018770477309438
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-5.50516654046728
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.000367002579613
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.001862106122449
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.082593073567601
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.327675444489794
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.013350548186222
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-1.60615760990457
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.000478567655699
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.000799508163265
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.027285072237126
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.564207284489797
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.005159729335556
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor1.1915975287769
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.000625848932482
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.000616648275091
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.069515750090425
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.438703842180598
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.010878317373455
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-1.08701553334934
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.000252575498942
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.001932417869723
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.099041108693931
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-1.94998016564719
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.017681400138997
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-3.67339138332829
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.000147899779302
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.003179709288806
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.152268693604635
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-4.28955227144094
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.028513224809027
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-6.85211467197907
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.000373229592498
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.004449645411943
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.167069823076245
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-0.350631027044587
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.027470061919589
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor3.62485466303638
Pybel1DabondsNumber of aromatic bondsConstitutional descriptor6
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor45.628910810667
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor47.4964015088966
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor0.281000000000001
PaDEL2DALogp2Square of AlogPALOGP descriptor0.078961
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor31.3531584227775
PaDEL2DAMRMolar refractivityALOGP descriptor65.6099
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor5.83289757885714
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor36.7077970504357
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor38.77786
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor45.7510622816025
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptorNA
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptorNA
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptorNA
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptorNA
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptorNA
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptorNA
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptorNA
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptorNA
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.290496224393924
Pybel1DatomsNumber of atomsConstitutional descriptor35
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor253.28822
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor5658.92531154748
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2295.986975
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor48.58006209698
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor6767.30229007357
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor260.307284
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor5022.97699691625
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor2458.023347
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor62.076049876
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor8493.97546823176
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor445.371676
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor9237.9294176799
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor2952.413413
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor88.4486857507919
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor11392.7421033611
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor571.583408000001
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor12644.733199188
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor2912.694728
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor96.9357621163758
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor11870.1701498053
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor576.201576000001
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor12920.7551866289
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor2616.076278
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor89.1729961437718
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor10819.8291340542
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor528.513824
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor11684.4090744236
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor2630.661746
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor83.8520593235269
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor10346.8727652301
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor532.375128
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor11801.1889156359
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor2374.387488
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor79.3437952955269
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor9663.86622298234
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor478.765968
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor10776.2997715009
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor1724.200896
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor66.966053770678
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor7830.02903848654
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor385.901492
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor9060.10114209883
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor1053.371933
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor49.4697807652251
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor5517.46496943214
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.276443851219849
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.16399588571429
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor45.95911520942
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1103.30691874286
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor8.36321012613429
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor1862.48292599252
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.106280626394489
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.083484114285712
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor2.20378185174965
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-19.2601029714296
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.351666604000016
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor36.7576438389941
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.047140824351264
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.182929515102039
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-5.65259534598832
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-252.741687523266
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-1.14499911587574
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-335.815158968504
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.029360206369029
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.148968489795917
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-6.60744588540811
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor26.2140355591836
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-1.06804385489779
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-128.492608792366
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.038285412455912
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.063960653061224
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor2.18280577897005
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor45.1365827591837
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.412778346844486
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor95.3278023021523
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.04568697207115
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.045015324081634
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-5.07464975660101
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor32.0253804791837
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.794117168262224
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-79.3521339345019
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.018438011422755
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.141066504489794
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-7.23000093465694
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-142.348552092245
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-1.2907422101468
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-268.157570982965
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.009761385433964
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.209860813061223
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-10.0497337779059
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-283.110449915102
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-1.8818728373958
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-452.239568350618
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.020154397994891
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.240280852244899
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor9.02177044611722
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-18.9340754604077
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.48338334365781
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptorNA
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor195.742151803965
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor45.6336271128483
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor34.5578428329744
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptorNA
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptorNA
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptorNA
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptorNA
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptorNA
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptorNA
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptorNA
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptorNA
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.53675208043128
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTSBCUT descriptor0.088568381229432
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTSBCUT descriptor-0.391419578327157
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTSBCUT descriptor9.42026623590485
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTSBCUT descriptor4.73261826417088
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTSBCUT descriptor15.9949181554163
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTSBCUT descriptor11.85
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor287.466826987097
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.215057966068685
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.517029183323568
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.718937475997384
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.832563373669388
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.842834977560406
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.869078434923826
Pybel1DbondsNumber of bondsConstitutional descriptor35
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor21.86414
PaDEL2DC1SP3Singly bound carbon bound to one other carbonPaDEL Carbon Types descriptor2
PaDEL2DC2SP2Doubly bound carbon bound to two other carbonsPaDEL Carbon Types descriptor6
PaDEL2DC2SP3Singly bound carbon bound to two other carbonsPaDEL Carbon Types descriptor4
PaDEL2DC3SP2Doubly bound carbon bound to three other carbonsPaDEL Carbon Types descriptor2
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor10.9328751314313
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 descriptor9.44684911657045
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor9.44684911657045
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor7.36370330515627
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor5.71847520010252
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor5.71847520010252
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 descriptor3.82849012447919
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.82849012447919
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 descriptor2.47489814358692
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.47489814358692
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 descriptor1.58389756828694
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.58389756828694
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor3.99261516590153
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor2.39657582419004
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor1.32940928608517
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor0.728850714409342
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor0.674561156412482
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor0.535853928633244
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor3.45989
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor64.5848000000001
Pybel1DdbondsNumber of double bondsConstitutional descriptor1
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.40865418854797
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 descriptorNA
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 descriptorNA
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.48650209778426
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.888517934696391
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.1005257663651
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor308.301307707432
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor582.059688248589
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor41.7286921380928
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.4135127509481
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.41682595249236
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.01703209277793
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.524826115682806
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.543673443359326
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.427927216861706
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.510454500829134
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.529113702529414
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.538379052846267
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.484930777427797
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.439829752982901
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.442783264727671
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.339029620593722
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.317543323406476
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.438278248168468
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.420535357063401
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.314985159484665
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.443998319882262
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.500045389697261
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.121561097240963
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.272527942129486
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.446120800250215
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.457911542582687
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.217116155865468
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor225
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.935312662577108
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor59.3444401354479
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor79.525412729891
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor5.10652739484071
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor6.60688196451292
RDKit2DEState_VSA4MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor11.9939261529953
RDKit2DEState_VSA5MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor24.825916360475
RDKit2DEState_VSA7MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor18.1991012053848
RDKit2DEState_VSA8MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor25.1324914434477
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptorNA
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptorNA
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptorNA
PaDEL2DETA_Beta_ns_dA measure of lone electrons entering into resonanceExtended Topochemical Atom descriptorNA
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaP_ns_dA measure of lone electrons entering into resonance relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom descriptorNA
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptorNA
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptorNA
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom descriptorNA
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptorNA
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom descriptorNA
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptorNA
PaDEL2DETA_dPsi_BA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptorNA
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptorNA
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptorNA
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptorNA
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptorNA
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptorNA
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor204.15141526
PaDEL2DFMFComplexity of a moleculeFMF descriptor0.171428571428571
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.218766761762429
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.232311194043456
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.030409197647949
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor1.2
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.93333333333333
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor2.53333333333333
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.781233238237571
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.829601466599829
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.045720840882742
RDKit1Dfr_Al_OHNumber of aliphatic hydroxyl groupsConstitutional descriptor1
RDKit1Dfr_Al_OH_noTertNumber of aliphatic hydroxyl groups excluding tert-OHConstitutional descriptor1
RDKit1Dfr_benzeneNumber of benzene ringsConstitutional descriptor1
RDKit1Dfr_unbrch_alkaneNumber of unbranched alkanes of at least 4 membersConstitutional descriptor1
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.428571428571429
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor15.01
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.30217462812507
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.00269141844782
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.15650745627177
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor1.11858792089248
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.15538009504554
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.14624844360936
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.877866132616867
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.93052033031965
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.16082908990232
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor1.1572860848029
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.16659062921113
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1.17546663919755
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.555430655401521
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.4742140472956
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor1.062494921429
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.9388324500677
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.06117286154075
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor1.03529738394499
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.98193516326456
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.07026624001813
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.936114123451291
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.952095116898134
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.934705668679519
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.93543056323949
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor1.01591061900949
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.10745352134532
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor1.02634307798516
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.973761101306362
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.01678105245665
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.990853869399494
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor1.40336420873502
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.55874137547472
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1.02634697387524
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor1.06862935878868
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.01779913127471
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.01172162966087
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor1.45733698358121
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.53112422896292
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor1.0427687547452
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor1.12172824607921
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.04055000508387
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor1.0519924100858
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor1.31545282922821
PaDEL2DGATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.34843342852522
PaDEL2DGATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.748965380605083
PaDEL2DGATS8mGeary autocorrelation - lag 8 / weighted by massAuto correlation descriptor0.947389055257998
PaDEL2DGATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.760445550839588
PaDEL2DGATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor0.817484344785265
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor10.2282712307604
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor6.11040581140075
PaDEL3DgeomShapePetitjean geometric shape indexPaDEL Petitjean Shape Index descriptor0.673910300961768
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor2
PaDEL2DGGI10Topological charge index of order 10Topological Charge descriptor0.012345679012346
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor0.666666666666667
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor0.5625
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor0.391111111111111
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor0.173611111111111
PaDEL2DGGI6Topological charge index of order 6Topological Charge descriptor0.161632653061225
PaDEL2DGGI7Topological charge index of order 7Topological Charge descriptor0.071180555555556
PaDEL2DGGI8Topological charge index of order 8Topological Charge descriptor0.032753842277652
PaDEL2DGGI9Topological charge index of order 9Topological Charge descriptor0.025625
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptorNA
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptorNA
PaDEL3DGRAV.1Gravitational index of heavy atomsGravitational Index descriptor1059.09875334593
PaDEL3DGRAV.2Square root of gravitational index of heavy atomsGravitational Index descriptor32.5437974635095
PaDEL3DGRAV.3Cube root of gravitational index of heavy atomsGravitational Index descriptor10.1932377110132
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs)Gravitational Index descriptor1979.12634836805
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs)Gravitational Index descriptor44.4873729092655
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs)Gravitational Index descriptor12.5552251980739
PaDEL3DGRAVH.1Gravitational index - hydrogens includedGravitational Index descriptor1266.91394991365
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational indexGravitational Index descriptor35.5937347002762
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational indexGravitational Index descriptor10.8205426054208
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-1.08
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor21
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor1
Pybel1DHBDNumber of Hydrogen Bond Donors (JoelLib)Constitutional descriptor1
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor15
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor184.153
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptorNA
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptorNA
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.428571428571429
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.13666785104343
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.73270719275492
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor3.7998737308598
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor4.40043230253562
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor4.45472186053248
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor4.59342908831172
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.001105390557782
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor2915.67879217541
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.133333333333333
PaDEL2DJGI10Mean topological charge index of order 10Topological Charge descriptor0.012345679012346
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.03921568627451
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.03515625
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.027936507936508
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.012400793650794
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge descriptor0.013469387755102
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge descriptor0.008897569444444
PaDEL2DJGI8Mean topological charge index of order 8Topological Charge descriptor0.00655076845553
PaDEL2DJGI9Mean topological charge index of order 9Topological Charge descriptor0.008541666666667
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.297847642529234
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor11.9918390804598
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor7.24317365723088
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor4.797685546875
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.452535532412048
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.452585190242768
PaDEL2DKier1First kappa shape indexKappaShape Indices descriptor13.0666666666667
PaDEL2DKier2Second kappa shape indexKappaShape Indices descriptor8.18685121107266
PaDEL2DKier3Third kappa (κ) shape indexKappaShape Indices descriptor5.58448753462604
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.489010445277483
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.508438894792007
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.454268640505608
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.461492635710997
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.50798476850823
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor8.5022496763044
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor8.66285987732203
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor7.55525746756272
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor8.34940938598141
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor8.53577111045657
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor8.61437143968738
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor8.11569107375443
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.81739935216238
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.83999051722978
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor3.34771835086388
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor3.22426886949579
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor3.80941699670661
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor3.73425061746069
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor3.21154185484919
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.06922107715751
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.13822858618631
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.555837640479232
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.84563058281909
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor1.07205743797072
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor1.09043787904784
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.749870804469557
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor92.4555707546816
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptorNA
PaDEL3DLOBMAXThe maximum L/B ratioLength Over Breadth descriptor1.32134352053979
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.32134352053979
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor3.6426
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.942857142857143
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.384456467110809
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.07172200117742
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor0.047950919892774
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.017456704607069
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor0.042049236919337
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor0.01973582862211
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.097842704233368
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.090171760169946
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.070569078557193
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.131437336144552
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.07855437038194
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.103453742435612
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.046465458463878
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.055991361383309
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.062898460113818
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.010394787127965
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.055871989280481
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.03018310426481
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.060590488359753
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.02404027888562
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.020778849286978
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.017898242657305
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.021593446059682
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.022392642061385
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.079237474590935
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.018541895115837
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.052939471138169
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.013916920319703
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.04552571349142
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.020427324801892
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor-0.031978075923759
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.058105553696874
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.075424402504099
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor-0.061858857801252
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.073996586900412
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-0.06903080646926
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.018725293591248
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.09561015332965
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.115959679638695
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor-0.136076668196281
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.119327728619111
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-0.128765751445193
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.047253848041064
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.133795652827778
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.127231426911153
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor-0.011123002800113
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.114962096214845
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor0.06811869866601
PaDEL2DmaxaaaCMaximum atom-type E-State: ::C:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaCHMaximum atom-type E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaNMaximum atom-type E-State: :N:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaNHMaximum atom-type E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaOMaximum atom-type E-State: :O:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaSMaximum atom-type E-State: aSaElectrotopological State Atom Type descriptorNA
PaDEL2DmaxaasCMaximum atom-type E-State: :C:-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxaaSeMaximum atom-type E-State: aSeaElectrotopological State Atom Type descriptorNA
PaDEL2DmaxaasNMaximum atom-type E-State: :N:-Electrotopological State Atom Type descriptorNA
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor9.21838907785336
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.39201206994876
PaDEL2DmaxaOmMaximum atom-type E-State: :O-0.5Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdCH2Maximum atom-type E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddCMaximum atom-type E-State: =C=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddsAsMaximum atom-type E-State: -=As=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddsNMaximum atom-type E-State: -N<<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddsPMaximum atom-type E-State: -=P=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddssSMaximum atom-type E-State: >S==Electrotopological State Atom Type descriptorNA
PaDEL2DmaxddssSeMaximum atom-type E-State: -=Se=-Electrotopological State Atom Type descriptorNA
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 descriptorNA
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 descriptorNA
PaDEL2DmaxdNHMaximum atom-type E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptorNA
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 descriptorNA
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 descriptorNA
PaDEL2DmaxdSMaximum atom-type E-State: =SElectrotopological State Atom Type descriptorNA
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdSeMaximum atom-type E-State: =SeElectrotopological State Atom Type descriptorNA
PaDEL2DmaxdsNMaximum atom-type E-State: =N-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdssSMaximum atom-type E-State: >S=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdsssAsMaximum atom-type E-State: ->As=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdssSeMaximum atom-type E-State: >Se=Electrotopological State Atom Type descriptorNA
PaDEL2DmaxdsssPMaximum atom-type E-State: ->P=Electrotopological State Atom Type descriptorNA
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor9.21838907785336
PaDEL2DmaxHaaCHMaximum atom-type H E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHaaNHMaximum atom-type H E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHAvinMaximum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint10Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint3Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint5Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint6Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint7Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint8Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHBint9Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHCHnXMaximum atom-type H E-State: CHnXElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHdCH2Maximum atom-type H E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHdNHMaximum atom-type H E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHmiscMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHsNH2Maximum atom-type H E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHsNH3pMaximum atom-type H E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHsSHMaximum atom-type H E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxHssNHMaximum atom-type H E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHssNH2pMaximum atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHsssNHpMaximum atom-type H E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxHtCHMaximum atom-type H E-State: #CHElectrotopological State Atom Type descriptorNA
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.064452409734838
PaDEL2DmaxsAsH2Maximum atom-type E-State: -AsH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsBH2Maximum atom-type E-State: -BH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsBrMaximum atom-type E-State: -BrElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsFMaximum atom-type E-State: -FElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsGeH3Maximum atom-type E-State: -GeH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsIMaximum atom-type E-State: -IElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsLiMaximum atom-type E-State: -LiElectrotopological State Atom Type descriptorNA
PaDEL2DmaxSmMaximum atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsNH2Maximum atom-type E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsNH3pMaximum atom-type E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsOmMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsPbH3Maximum atom-type E-State: -PbH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsPH2Maximum atom-type E-State: -PH2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssAsHMaximum atom-type E-State: -AsH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssBeMaximum atom-type E-State: -Be-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssBHMaximum atom-type E-State: -BH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsSeHMaximum atom-type E-State: -SeHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxssGeH2Maximum atom-type E-State: -GeH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsSHMaximum atom-type E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxsSiH3Maximum atom-type E-State: -SiH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssNHMaximum atom-type E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssNH2pMaximum atom-type E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsSnH3Maximum atom-type E-State: -SnH3Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssPbH2Maximum atom-type E-State: -PbH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssPHMaximum atom-type E-State: -PH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssSMaximum atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssAsMaximum atom-type E-State: >As-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssBMaximum atom-type E-State: -B<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssCHMaximum atom-type E-State: >CH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssSeMaximum atom-type E-State: -Se-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssGeHMaximum atom-type E-State: >GeH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssSiH2Maximum atom-type E-State: -SiH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssNMaximum atom-type E-State: >N-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssSnH2Maximum atom-type E-State: -SnH2-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssNHpMaximum atom-type E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssPMaximum atom-type E-State: >P-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssPbHMaximum atom-type E-State: >PbH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssBemMaximum atom-type E-State: >Be<-2Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssBmMaximum atom-type E-State: >B<-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssCMaximum atom-type E-State: >C<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssGeMaximum atom-type E-State: >Ge<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssSiHMaximum atom-type E-State: >SiH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssSnHMaximum atom-type E-State: >SnH-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssNpMaximum atom-type E-State: >N<+Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssPbMaximum atom-type E-State: >Pb<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssssAsMaximum atom-type E-State: ->As<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssSiMaximum atom-type E-State: >Si<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssSnMaximum atom-type E-State: >Sn<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxsssssPMaximum atom-type E-State: ->P<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssssSMaximum atom-type E-State: >S<<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxssssssSeMaximum atom-type E-State: >Se<<Electrotopological State Atom Type descriptorNA
PaDEL2DmaxtCHMaximum atom-type E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DmaxtNMaximum atom-type E-State: #NElectrotopological State Atom Type descriptorNA
PaDEL2DmaxtsCMaximum atom-type E-State: #C-Electrotopological State Atom Type descriptorNA
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DmaxwHBdMaximum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor1.8593
PaDEL2DMDEC.12Molecular distance edge between all primary and secondary carbonsMDE descriptor2.21733331351109
PaDEL2DMDEC.13Molecular distance edge between all primary and tertiary carbonsMDE descriptor0.338061701891407
PaDEL2DMDEC.22Molecular distance edge between all secondary carbonsMDE descriptor16.3234647672889
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor9.1805873133366
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor0.5
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptorNA
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.58308143712575
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor9.15428039605968
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor21.1388900715691
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor26.457316097009
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor27.9277799284671
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor28.6106185878783
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor28.7504112041535
PaDEL2DminaaaCMinimum atom-type E-State: ::C:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaCHMinimum atom-type E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaNMinimum atom-type E-State: :N:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaNHMinimum atom-type E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaOMinimum atom-type E-State: :O:Electrotopological State Atom Type descriptorNA
PaDEL2DminaaSMinimum atom-type E-State: aSaElectrotopological State Atom Type descriptorNA
PaDEL2DminaasCMinimum atom-type E-State: :C:-Electrotopological State Atom Type descriptorNA
PaDEL2DminaaSeMinimum atom-type E-State: aSeaElectrotopological State Atom Type descriptorNA
PaDEL2DminaasNMinimum atom-type E-State: :N:-Electrotopological State Atom Type descriptorNA
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.179175170068027
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.064452409734838
PaDEL2DminaOmMinimum atom-type E-State: :O-0.5Electrotopological State Atom Type descriptorNA
PaDEL2DmindCH2Minimum atom-type E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DminddCMinimum atom-type E-State: =C=Electrotopological State Atom Type descriptorNA
PaDEL2DminddsAsMinimum atom-type E-State: -=As=Electrotopological State Atom Type descriptorNA
PaDEL2DminddsNMinimum atom-type E-State: -N<<Electrotopological State Atom Type descriptorNA
PaDEL2DminddsPMinimum atom-type E-State: -=P=Electrotopological State Atom Type descriptorNA
PaDEL2DminddssSMinimum atom-type E-State: >S==Electrotopological State Atom Type descriptorNA
PaDEL2DminddssSeMinimum atom-type E-State: -=Se=-Electrotopological State Atom Type descriptorNA
PaDEL2DmindNHMinimum atom-type E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptorNA
PaDEL2DmindSMinimum atom-type E-State: =SElectrotopological State Atom Type descriptorNA
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DmindSeMinimum atom-type E-State: =SeElectrotopological State Atom Type descriptorNA
PaDEL2DmindsNMinimum atom-type E-State: =N-Electrotopological State Atom Type descriptorNA
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptorNA
PaDEL2DmindssSMinimum atom-type E-State: >S=Electrotopological State Atom Type descriptorNA
PaDEL2DmindsssAsMinimum atom-type E-State: ->As=Electrotopological State Atom Type descriptorNA
PaDEL2DmindssSeMinimum atom-type E-State: >Se=Electrotopological State Atom Type descriptorNA
PaDEL2DmindsssPMinimum atom-type E-State: ->P=Electrotopological State Atom Type descriptorNA
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.179175170068027
PaDEL2DminHaaCHMinimum atom-type H E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DminHaaNHMinimum atom-type H E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DminHAvinMinimum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptorNA
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DminHBint10Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint3Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint5Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint6Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint7Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint8Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptorNA
PaDEL2DminHBint9Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptorNA
PaDEL2DminHCHnXMinimum atom-type H E-State: CHnXElectrotopological State Atom Type descriptorNA
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DminHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptorNA
PaDEL2DminHdCH2Minimum atom-type H E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DminHdNHMinimum atom-type H E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DminHmiscMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptorNA
PaDEL2DminHsNH2Minimum atom-type H E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DminHsNH3pMinimum atom-type H E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DminHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DminHsSHMinimum atom-type H E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DminHssNHMinimum atom-type H E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DminHssNH2pMinimum atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DminHsssNHpMinimum atom-type H E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DminHtCHMinimum atom-type H E-State: #CHElectrotopological State Atom Type descriptorNA
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.39201206994876
PaDEL2DminsAsH2Minimum atom-type E-State: -AsH2Electrotopological State Atom Type descriptorNA
PaDEL2DminsBH2Minimum atom-type E-State: -BH2Electrotopological State Atom Type descriptorNA
PaDEL2DminsBrMinimum atom-type E-State: -BrElectrotopological State Atom Type descriptorNA
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptorNA
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type descriptorNA
PaDEL2DminsFMinimum atom-type E-State: -FElectrotopological State Atom Type descriptorNA
PaDEL2DminsGeH3Minimum atom-type E-State: -GeH3Electrotopological State Atom Type descriptorNA
PaDEL2DminsIMinimum atom-type E-State: -IElectrotopological State Atom Type descriptorNA
PaDEL2DminsLiMinimum atom-type E-State: -LiElectrotopological State Atom Type descriptorNA
PaDEL2DminSmMinimum atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DminsNH2Minimum atom-type E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DminsNH3pMinimum atom-type E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DminsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DminsOmMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DminsPbH3Minimum atom-type E-State: -PbH3Electrotopological State Atom Type descriptorNA
PaDEL2DminsPH2Minimum atom-type E-State: -PH2Electrotopological State Atom Type descriptorNA
PaDEL2DminssAsHMinimum atom-type E-State: -AsH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssBeMinimum atom-type E-State: -Be-Electrotopological State Atom Type descriptorNA
PaDEL2DminssBHMinimum atom-type E-State: -BH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminsSeHMinimum atom-type E-State: -SeHElectrotopological State Atom Type descriptorNA
PaDEL2DminssGeH2Minimum atom-type E-State: -GeH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminsSHMinimum atom-type E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DminsSiH3Minimum atom-type E-State: -SiH3Electrotopological State Atom Type descriptorNA
PaDEL2DminssNHMinimum atom-type E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssNH2pMinimum atom-type E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DminsSnH3Minimum atom-type E-State: -SnH3Electrotopological State Atom Type descriptorNA
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DminssPbH2Minimum atom-type E-State: -PbH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminssPHMinimum atom-type E-State: -PH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssSMinimum atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssAsMinimum atom-type E-State: >As-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssBMinimum atom-type E-State: -B<Electrotopological State Atom Type descriptorNA
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssSeMinimum atom-type E-State: -Se-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssGeHMinimum atom-type E-State: >GeH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssSiH2Minimum atom-type E-State: -SiH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssNMinimum atom-type E-State: >N-Electrotopological State Atom Type descriptorNA
PaDEL2DminssSnH2Minimum atom-type E-State: -SnH2-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssNHpMinimum atom-type E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DminsssPMinimum atom-type E-State: >P-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssPbHMinimum atom-type E-State: >PbH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssssBemMinimum atom-type E-State: >Be<-2Electrotopological State Atom Type descriptorNA
PaDEL2DminssssBmMinimum atom-type E-State: >B<-Electrotopological State Atom Type descriptorNA
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssGeMinimum atom-type E-State: >Ge<Electrotopological State Atom Type descriptorNA
PaDEL2DminsssSiHMinimum atom-type E-State: >SiH-Electrotopological State Atom Type descriptorNA
PaDEL2DminsssSnHMinimum atom-type E-State: >SnH-Electrotopological State Atom Type descriptorNA
PaDEL2DminssssNpMinimum atom-type E-State: >N<+Electrotopological State Atom Type descriptorNA
PaDEL2DminssssPbMinimum atom-type E-State: >Pb<Electrotopological State Atom Type descriptorNA
PaDEL2DminsssssAsMinimum atom-type E-State: ->As<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssSiMinimum atom-type E-State: >Si<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssSnMinimum atom-type E-State: >Sn<Electrotopological State Atom Type descriptorNA
PaDEL2DminsssssPMinimum atom-type E-State: ->P<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssssSMinimum atom-type E-State: >S<<Electrotopological State Atom Type descriptorNA
PaDEL2DminssssssSeMinimum atom-type E-State: >Se<<Electrotopological State Atom Type descriptorNA
PaDEL2DmintCHMinimum atom-type E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DmintNMinimum atom-type E-State: #NElectrotopological State Atom Type descriptorNA
PaDEL2DmintsCMinimum atom-type E-State: #C-Electrotopological State Atom Type descriptorNA
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DminwHBdMinimum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.348
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.451
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.447
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.973
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor7.68
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor0.951
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor2.89
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor3.6426
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor65.6468
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor204.313
PaDEL3DMOMI.RRadius of gyrationMoment Of Inertia descriptor6.56523540484166
PaDEL3DMOMI.XMoment of inertia along X axisMoment Of Inertia descriptor2167.82872712557
PaDEL3DMOMI.XYX/YMoment Of Inertia descriptor1.34953360531702
PaDEL3DMOMI.XZX/ZMoment Of Inertia descriptor2.74948646428493
PaDEL3DMOMI.YMoment of inertia along Y axisMoment Of Inertia descriptor1606.35401636874
PaDEL3DMOMI.YZY/ZMoment Of Inertia descriptor2.03736050251157
PaDEL3DMOMI.ZMoment of inertia along Z axisMoment Of Inertia descriptor788.44859041318
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.641879555175364
PaDEL2DMPC10Molecular path count of order 10Path Count descriptor6
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor17
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor19
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor21
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor23
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor18
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor16
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor14
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor10
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.931540616246499
Pybel2DMRmolar refractivityMolecular property descriptor66.5368
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor0.977400894808033
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.575230775493588
Pybel2DMWMolecular weightPaDEL Weight descriptor204.308
PaDEL2DMWMolecular weightPaDEL Weight descriptor204.15141526
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor10.394549148261
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.17438726989564
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor4.91998092582813
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor5.6937321388027
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor6.46302945692067
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor7.24921505711439
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor8.02715010683277
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor8.81863022910035
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor9.6004210780406
PaDEL2Dn6RingNumber of 6-membered ringsRing Count descriptor1
PaDEL2DnaaaCCount of atom-type E-State: ::C:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaCHCount of atom-type E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaNCount of atom-type E-State: :N:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaNHCount of atom-type E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaOCount of atom-type E-State: :O:Electrotopological State Atom Type descriptorNA
PaDEL2DnaaSCount of atom-type E-State: aSaElectrotopological State Atom Type descriptorNA
PaDEL2DnaasCCount of atom-type E-State: :C:-Electrotopological State Atom Type descriptorNA
PaDEL2DnaaSeCount of atom-type E-State: aSeaElectrotopological State Atom Type descriptorNA
PaDEL2DnaasNCount of atom-type E-State: :N:-Electrotopological State Atom Type descriptorNA
PaDEL2DnaOmCount of atom-type E-State: :O-0.5Electrotopological State Atom Type descriptorNA
PaDEL2DnAtomNumber of atomsAtom Count descriptor35
PaDEL2DnAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain descriptor7
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor9
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor8
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor15
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor35
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor4
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor4
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor4
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor31
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor31
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor11
PaDEL2DnCNumber of carbon atomsAtom Count descriptor14
PaDEL2DndCH2Count of atom-type E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DnddCCount of atom-type E-State: =C=Electrotopological State Atom Type descriptorNA
PaDEL2DnddsAsCount of atom-type E-State: -=As=Electrotopological State Atom Type descriptorNA
PaDEL2DnddsNCount of atom-type E-State: -N<<Electrotopological State Atom Type descriptorNA
PaDEL2DnddsPCount of atom-type E-State: -=P=Electrotopological State Atom Type descriptorNA
PaDEL2DnddssSCount of atom-type E-State: >S==Electrotopological State Atom Type descriptorNA
PaDEL2DnddssSeCount of atom-type E-State: -=Se=-Electrotopological State Atom Type descriptorNA
PaDEL2DndNHCount of atom-type E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptorNA
PaDEL2DndSCount of atom-type E-State: =SElectrotopological State Atom Type descriptorNA
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DndSeCount of atom-type E-State: =SeElectrotopological State Atom Type descriptorNA
PaDEL2DndsNCount of atom-type E-State: =N-Electrotopological State Atom Type descriptorNA
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptorNA
PaDEL2DndssSCount of atom-type E-State: >S=Electrotopological State Atom Type descriptorNA
PaDEL2DndsssAsCount of atom-type E-State: ->As=Electrotopological State Atom Type descriptorNA
PaDEL2DndssSeCount of atom-type E-State: >Se=Electrotopological State Atom Type descriptorNA
PaDEL2DndsssPCount of atom-type E-State: ->P=Electrotopological State Atom Type descriptorNA
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor20
PaDEL2DnHaaCHCount of atom-type H E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DnHaaNHCount of atom-type H E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DnHAvinCount of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptorNA
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor1
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count descriptor1
PaDEL2DnHBDon_LipinskiNumber of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor)PaDEL HBond Donor Count descriptor1
PaDEL2DnHBint10Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint3Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint5Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint6Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint7Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint8Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type descriptorNA
PaDEL2DnHBint9Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type descriptorNA
PaDEL2DnHCHnXCount of atom-type H E-State: CHnXElectrotopological State Atom Type descriptorNA
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DnHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptorNA
PaDEL2DnHdCH2Count of atom-type H E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DnHdNHCount of atom-type H E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor15
PaDEL2DnHmiscCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
RDKit1DNHOHCountNumber of NHs or OHsConstitutional descriptor1
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptorNA
PaDEL2DnHsNH2Count of atom-type H E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DnHsNH3pCount of atom-type H E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DnHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DnHsSHCount of atom-type H E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DnHssNHCount of atom-type H E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DnHssNH2pCount of atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DnHsssNHpCount of atom-type H E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DnHtCHCount of atom-type H E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DnONumber of oxygen atomsAtom Count descriptor1
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor1
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.353822304586526
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.733209426566666
PaDEL2DnRingNumber of ringsRing Count descriptor1
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor6
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor8
PaDEL2DnsAsH2Count of atom-type E-State: -AsH2Electrotopological State Atom Type descriptorNA
PaDEL2DnsBH2Count of atom-type E-State: -BH2Electrotopological State Atom Type descriptorNA
PaDEL2DnsBrCount of atom-type E-State: -BrElectrotopological State Atom Type descriptorNA
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptorNA
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type descriptorNA
PaDEL2DnsFCount of atom-type E-State: -FElectrotopological State Atom Type descriptorNA
PaDEL2DnsGeH3Count of atom-type E-State: -GeH3Electrotopological State Atom Type descriptorNA
PaDEL2DnsICount of atom-type E-State: -IElectrotopological State Atom Type descriptorNA
PaDEL2DnsLiCount of atom-type E-State: -LiElectrotopological State Atom Type descriptorNA
PaDEL2DnSmCount of atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DnsNH2Count of atom-type E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DnsNH3pCount of atom-type E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DnsOHCount of atom-type E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DnsOmCount of atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DnsPbH3Count of atom-type E-State: -PbH3Electrotopological State Atom Type descriptorNA
PaDEL2DnsPH2Count of atom-type E-State: -PH2Electrotopological State Atom Type descriptorNA
PaDEL2DnssAsHCount of atom-type E-State: -AsH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssBeCount of atom-type E-State: -Be-Electrotopological State Atom Type descriptorNA
PaDEL2DnssBHCount of atom-type E-State: -BH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnsSeHCount of atom-type E-State: -SeHElectrotopological State Atom Type descriptorNA
PaDEL2DnssGeH2Count of atom-type E-State: -GeH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnsSHCount of atom-type E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DnsSiH3Count of atom-type E-State: -SiH3Electrotopological State Atom Type descriptorNA
PaDEL2DnssNHCount of atom-type E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssNH2pCount of atom-type E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DnsSnH3Count of atom-type E-State: -SnH3Electrotopological State Atom Type descriptorNA
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DnssPbH2Count of atom-type E-State: -PbH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnssPHCount of atom-type E-State: -PH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssSCount of atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssAsCount of atom-type E-State: >As-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssBCount of atom-type E-State: -B<Electrotopological State Atom Type descriptorNA
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssSeCount of atom-type E-State: -Se-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssGeHCount of atom-type E-State: >GeH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssSiH2Count of atom-type E-State: -SiH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssNCount of atom-type E-State: >N-Electrotopological State Atom Type descriptorNA
PaDEL2DnssSnH2Count of atom-type E-State: -SnH2-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssNHpCount of atom-type E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DnsssPCount of atom-type E-State: >P-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssPbHCount of atom-type E-State: >PbH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssssBemCount of atom-type E-State: >Be<-2Electrotopological State Atom Type descriptorNA
PaDEL2DnssssBmCount of atom-type E-State: >B<-Electrotopological State Atom Type descriptorNA
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssGeCount of atom-type E-State: >Ge<Electrotopological State Atom Type descriptorNA
PaDEL2DnsssSiHCount of atom-type E-State: >SiH-Electrotopological State Atom Type descriptorNA
PaDEL2DnsssSnHCount of atom-type E-State: >SnH-Electrotopological State Atom Type descriptorNA
PaDEL2DnssssNpCount of atom-type E-State: >N<+Electrotopological State Atom Type descriptorNA
PaDEL2DnssssPbCount of atom-type E-State: >Pb<Electrotopological State Atom Type descriptorNA
PaDEL2DnsssssAsCount of atom-type E-State: ->As<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssSiCount of atom-type E-State: >Si<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssSnCount of atom-type E-State: >Sn<Electrotopological State Atom Type descriptorNA
PaDEL2DnsssssPCount of atom-type E-State: ->P<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssssSCount of atom-type E-State: >S<<Electrotopological State Atom Type descriptorNA
PaDEL2DnssssssSeCount of atom-type E-State: >Se<<Electrotopological State Atom Type descriptorNA
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DntCHCount of atom-type E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DntNCount of atom-type E-State: #NElectrotopological State Atom Type descriptorNA
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count descriptor1
PaDEL2DntsCCount of atom-type E-State: #C-Electrotopological State Atom Type descriptorNA
RDKit1DNumAromaticCarbocyclesThe number of aromatic carbocycles for a moleculeConstitutional descriptor1
RDKit1DNumAromaticRingsThe number of aromatic rings for a moleculeConstitutional descriptor1
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor1
RDKit1DNumHDonorsNumber of Hydrogen Bond DonorsConstitutional descriptor1
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor1
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor6
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor82
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DnwHBdCount of E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type descriptorNA
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.635023688274699
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.635056793495178
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.659340296851656
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.672292596528005
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.636179093670405
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.640995090473998
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.671989845672153
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.285117364052908
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.281501963492187
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.292152268894998
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.259617416031511
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.283919451566435
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.277865463446822
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.265919870014395
RDKit3DPBFPlane of Best FitGeometrical descriptor0.583774933600644
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor5.10652739484071
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor56.1732358946846
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor23.9781992676183
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor6.60688196451292
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.5
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor2.99573227355399
PaDEL2DpiPC10Conventional bond order ID number of order 10Path Count descriptor3.97029191355212
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor3.3322045101752
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor3.73766961828337
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor4.11087386417331
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor4.52178857704904
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor4.39444915467244
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor4.58496747867057
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor4.67282883446191
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor4.44265125649032
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor663.303500653915
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor1374.53284614844
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor1874.67972497959
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor119.911286370251
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-127.335313150593
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-16.668007416102
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor428.212594077684
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the moleculeCPSA descriptor454.724375097996
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor25.0606847219909
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.701292150365954
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor3.86206896551724
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor3.25929499936866
PaDEL3DRDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor0.63331421452981
PaDEL3DRDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor1.03664189118503
PaDEL3DRDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor0.005006255862079
PaDEL3DRDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor0.113318137896906
PaDEL3DRDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor0.225910461532759
PaDEL3DRDF100uRadial distribution function - 100 / unweightedRDF descriptor0.710804726707728
PaDEL3DRDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor0.052169045512444
PaDEL3DRDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor0.000553591525967
PaDEL3DRDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor0.000906147617383
PaDEL3DRDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor4.37605967063224E-06
PaDEL3DRDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor9.90534545908411E-05
PaDEL3DRDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor0.000197472461772
PaDEL3DRDF105uRadial distribution function - 105 / unweightedRDF descriptor0.000621327398498
PaDEL3DRDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor4.56019157277285E-05
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor8.7440414587792
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor11.0512047171781
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.77753852223486
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor3.38370533397989
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor6.2414048244593
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor8.95677968466562
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor2.35483759135184
PaDEL3DRDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor1.2156173234684E-26
PaDEL3DRDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor1.9897861322668E-26
PaDEL3DRDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor9.60927632491519E-29
PaDEL3DRDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor2.17508920750917E-27
PaDEL3DRDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor4.33624674833216E-27
PaDEL3DRDF110uRadial distribution function - 110 / unweightedRDF descriptor1.36435677522282E-26
PaDEL3DRDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor1.00136068096606E-27
PaDEL3DRDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptor5.14849425207944E-71
PaDEL3DRDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptor8.42732516809952E-71
PaDEL3DRDF115mRadial distribution function - 115 / weighted by relative massRDF descriptor4.06980905671135E-73
PaDEL3DRDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptor9.21213778911084E-72
PaDEL3DRDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptor1.83652709025964E-71
PaDEL3DRDF115uRadial distribution function - 115 / unweightedRDF descriptor5.77844925323899E-71
PaDEL3DRDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptor4.24105482102085E-72
PaDEL3DRDF120eRadial distribution function - 120 / weighted by relative Sanderson electronegativitiesRDF descriptor4.20571160467752E-137
PaDEL3DRDF120iRadial distribution function - 120 / weighted by relative first ionization potentialRDF descriptor6.88412912990083E-137
PaDEL3DRDF120mRadial distribution function - 120 / weighted by relative massRDF descriptor3.32455322674574E-139
PaDEL3DRDF120pRadial distribution function - 120 / weighted by relative polarizabilitiesRDF descriptor7.52522833018674E-138
PaDEL3DRDF120sRadial distribution function - 120 / weighted by relative I-stateRDF descriptor1.50022568106976E-137
PaDEL3DRDF120uRadial distribution function - 120 / unweightedRDF descriptor4.72031042310512E-137
PaDEL3DRDF120vRadial distribution function - 120 / weighted by relative van der Waals volumesRDF descriptor3.46444078667016E-138
PaDEL3DRDF125eRadial distribution function - 125 / weighted by relative Sanderson electronegativitiesRDF descriptor6.62635425507154E-225
PaDEL3DRDF125iRadial distribution function - 125 / weighted by relative first ionization potentialRDF descriptor1.08463638594825E-224
PaDEL3DRDF125mRadial distribution function - 125 / weighted by relative massRDF descriptor5.23803567409554E-227
PaDEL3DRDF125pRadial distribution function - 125 / weighted by relative polarizabilitiesRDF descriptor1.18564546153519E-225
PaDEL3DRDF125sRadial distribution function - 125 / weighted by relative I-stateRDF descriptor2.36369674379669E-225
PaDEL3DRDF125uRadial distribution function - 125 / unweightedRDF descriptor7.43713597066756E-225
PaDEL3DRDF125vRadial distribution function - 125 / weighted by relative van der Waals volumesRDF descriptor5.45843702708081E-226
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor9.28175781117279
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor9.22085647278894
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor9.2754270318092
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor8.81704001198729
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor9.32775284738974
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor9.10421155382439
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor8.94291493959827
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor5.58846633354124
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor6.92753332429514
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.49440091526294
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor1.8133950823187
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor5.05769032187948
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor5.39421964826481
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor1.33066528196973
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor30.3529830708602
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor41.3104486640986
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor12.4488949870064
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor15.4825197525843
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor19.7356583931972
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor32.3299763358198
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor13.7646911657196
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor13.1836111282269
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor19.0688047734624
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor2.51628581889907
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor4.04041920970328
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor8.19772286102252
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor14.0388308234059
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor3.09298193369791
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor13.9482690878312
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor18.2612250716261
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor2.51680791148196
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor5.60671530269023
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor9.83311593616904
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor14.6126840001394
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor4.20352668169286
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor10.3966090561662
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor13.9262385451273
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor1.74887939583461
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor4.12149321961971
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor6.66443948919373
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor10.9043251992975
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor3.10005818146186
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor9.03973206349192
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor12.0301192852537
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor1.9064770806753
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor3.93710528576608
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor5.22631860179258
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor9.56119325711172
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor3.05032809591147
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor13.2829551484989
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor18.1746859538729
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor3.54752958012722
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor5.96539673430454
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor7.76824769942149
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor14.2264611805821
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor4.82344325497925
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor11.6430847354469
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor15.3559914758953
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor1.85606162605086
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor4.34830609902045
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor8.16568997155984
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor11.9141190633062
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor3.31191227138354
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor14.1494579414773
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor17.9464642154238
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor5.18443488969674
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor7.80735470353067
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor9.39147911490094
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor14.8956069727346
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor6.6476949981499
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor11.8210344539356
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor15.7040123894217
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor3.50465978193406
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor5.18791184739136
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor8.61366978544322
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor12.3932043402865
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor4.31696822658198
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor16.2781499129396
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor21.5482380157328
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor4.28974290287552
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor5.81231585675511
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor14.973207295478
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor16.5413492459348
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor4.87302715163419
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor8.72703104188681
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor11.3933831506701
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor1.97621296706629
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor3.70691425136725
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor6.62492875321339
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor9.01113153284532
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor2.96200357138391
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor7.8146728178496
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor11.297295316158
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor1.05269501786578
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor2.65873342005954
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor4.49493139036942
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor8.4589420206174
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor1.89391446233425
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor10.7840729834175
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor14.8644134167171
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor2.01285822475136
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor4.28830293895662
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor6.89991772009715
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor11.5000412312818
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor3.25665197455385
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor2.09915033931449
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor2.80624565171813
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor0.15930378711208
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor0.805592891232899
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor1.30674333630822
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor2.2451049156243
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor0.533434951522154
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor2.90547263347446
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor4.40985854156687
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor0.101368899265313
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor0.756101167155751
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor1.34294088912602
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor3.20005687823584
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor0.437397222006007
PaDEL3DRHSATHSA / total molecular surface areaCPSA descriptor0.882376130724911
RDKit1DRingCountThe number of rings for a moleculeConstitutional descriptor1
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.368563561840082
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor10.7901674042829
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.4
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.533333333333333
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.197927035904423
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor6.96627534425907
PaDEL3DRPSATPSA / total molecular surface areaCPSA descriptor0.117623869275089
PaDEL2DSaaaCSum of atom-type E-State: ::C:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaCHSum of atom-type E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaNSum of atom-type E-State: :N:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaNHSum of atom-type E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaOSum of atom-type E-State: :O:Electrotopological State Atom Type descriptorNA
PaDEL2DSaaSSum of atom-type E-State: aSaElectrotopological State Atom Type descriptorNA
PaDEL2DSaasCSum of atom-type E-State: :C:-Electrotopological State Atom Type descriptorNA
PaDEL2DSaaSeSum of atom-type E-State: aSeaElectrotopological State Atom Type descriptorNA
PaDEL2DSaasNSum of atom-type E-State: :N:-Electrotopological State Atom Type descriptorNA
PaDEL2DSaOmSum of atom-type E-State: :O-0.5Electrotopological State Atom Type descriptorNA
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor33
Pybel1DsbondsNumber of single bondsConstitutional descriptor28
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor0.408248290463863
PaDEL2DSCH.6Simple chain, order 6ChiChain descriptor0.102062072615966
PaDEL2DSCH.7Simple chain, order 7ChiChain descriptor0.072168783648703
PaDEL2DSdCH2Sum of atom-type E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DSddCSum of atom-type E-State: =C=Electrotopological State Atom Type descriptorNA
PaDEL2DSddsAsSum of atom-type E-State: -=As=Electrotopological State Atom Type descriptorNA
PaDEL2DSddsNSum of atom-type E-State: -N<<Electrotopological State Atom Type descriptorNA
PaDEL2DSddsPSum of atom-type E-State: -=P=Electrotopological State Atom Type descriptorNA
PaDEL2DSddssSSum of atom-type E-State: >S==Electrotopological State Atom Type descriptorNA
PaDEL2DSddssSeSum of atom-type E-State: -=Se=-Electrotopological State Atom Type descriptorNA
PaDEL2DSdNHSum of atom-type E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptorNA
PaDEL2DSdSSum of atom-type E-State: =SElectrotopological State Atom Type descriptorNA
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DSdSeSum of atom-type E-State: =SeElectrotopological State Atom Type descriptorNA
PaDEL2DSdsNSum of atom-type E-State: =N-Electrotopological State Atom Type descriptorNA
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptorNA
PaDEL2DSdssSSum of atom-type E-State: >S=Electrotopological State Atom Type descriptorNA
PaDEL2DSdsssAsSum of atom-type E-State: ->As=Electrotopological State Atom Type descriptorNA
PaDEL2DSdssSeSum of atom-type E-State: >Se=Electrotopological State Atom Type descriptorNA
PaDEL2DSdsssPSum of atom-type E-State: ->P=Electrotopological State Atom Type descriptorNA
PaDEL2DSHaaCHSum of atom-type H E-State: :CH:Electrotopological State Atom Type descriptorNA
PaDEL2DSHaaNHSum of atom-type H E-State: :NH:Electrotopological State Atom Type descriptorNA
PaDEL2DSHAvinSum of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type descriptorNA
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type descriptorNA
PaDEL2DSHBint10Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint3Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint5Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint6Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint7Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint8Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8Electrotopological State Atom Type descriptorNA
PaDEL2DSHBint9Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9Electrotopological State Atom Type descriptorNA
PaDEL2DSHCHnXSum of atom-type H E-State: CHnXElectrotopological State Atom Type descriptorNA
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptorNA
PaDEL2DSHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptorNA
PaDEL2DSHdCH2Sum of atom-type H E-State: =CH2Electrotopological State Atom Type descriptorNA
PaDEL2DSHdNHSum of atom-type H E-State: =NHElectrotopological State Atom Type descriptorNA
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type descriptorNA
PaDEL2DSHmiscSum of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptorNA
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type descriptorNA
PaDEL2DSHsNH2Sum of atom-type H E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DSHsNH3pSum of atom-type H E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DSHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DSHsSHSum of atom-type H E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DSHssNHSum of atom-type H E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DSHssNH2pSum of atom-type H E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DSHsssNHpSum of atom-type H E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DSHtCHSum of atom-type H E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor265.407850299401
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.22160365245754
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.532765921421614
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.740819665888319
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.857903977612167
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.868488216738281
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.89553044219572
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor11.7134093593536
RDKit2DSlogP_VSA5MOE logP VSA Descriptor 5MOE-type descriptor38.1704751830917
RDKit2DSlogP_VSA6MOE logP VSA Descriptor 6MOE-type descriptor35.9049398723773
RDKit2DSlogP_VSA8MOE logP VSA Descriptor 8MOE-type descriptor6.07602010683388
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor5.10652739484071
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor6.07602010683388
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor32.6070236913947
RDKit2DSMR_VSA6MOE MR VSA Descriptor 6MOE-type descriptor6.60688196451292
RDKit2DSMR_VSA7MOE MR VSA Descriptor 7MOE-type descriptor41.4683913640743
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor22.4657844311377
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptorNA
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptorNA
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptorNA
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptorNA
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptorNA
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptorNA
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptorNA
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptorNA
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor118.688880270896
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor159.050825459782
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptorNA
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptorNA
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptorNA
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor88.6468265096126
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor116.287300757905
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor32.6039215686275
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.12673243943976
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor7.91259201805972
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor10.6033883639855
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor59.3444401354479
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor79.525412729891
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptorNA
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptorNA
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor8.89027283938025
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor3.43398720448515
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor4.59511985013459
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor5.95324333428778
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor7.39939808333135
PaDEL2DSsAsH2Sum of atom-type E-State: -AsH2Electrotopological State Atom Type descriptorNA
PaDEL2DSsBH2Sum of atom-type E-State: -BH2Electrotopological State Atom Type descriptorNA
PaDEL2DSsBrSum of atom-type E-State: -BrElectrotopological State Atom Type descriptorNA
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptorNA
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type descriptorNA
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor34.2090313182811
PaDEL2DSsFSum of atom-type E-State: -FElectrotopological State Atom Type descriptorNA
PaDEL2DSsGeH3Sum of atom-type E-State: -GeH3Electrotopological State Atom Type descriptorNA
PaDEL2DSsISum of atom-type E-State: -IElectrotopological State Atom Type descriptorNA
PaDEL2DSsLiSum of atom-type E-State: -LiElectrotopological State Atom Type descriptorNA
PaDEL2DSSmSum of atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DSsNH2Sum of atom-type E-State: -NH2Electrotopological State Atom Type descriptorNA
PaDEL2DSsNH3pSum of atom-type E-State: -NH3+Electrotopological State Atom Type descriptorNA
PaDEL2DSsOHSum of atom-type E-State: -OHElectrotopological State Atom Type descriptorNA
PaDEL2DSsOmSum of atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DSsPbH3Sum of atom-type E-State: -PbH3Electrotopological State Atom Type descriptorNA
PaDEL2DSsPH2Sum of atom-type E-State: -PH2Electrotopological State Atom Type descriptorNA
PaDEL2DSssAsHSum of atom-type E-State: -AsH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssBeSum of atom-type E-State: -Be-Electrotopological State Atom Type descriptorNA
PaDEL2DSssBHSum of atom-type E-State: -BH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSsSeHSum of atom-type E-State: -SeHElectrotopological State Atom Type descriptorNA
PaDEL2DSssGeH2Sum of atom-type E-State: -GeH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSsSHSum of atom-type E-State: -SHElectrotopological State Atom Type descriptorNA
PaDEL2DSsSiH3Sum of atom-type E-State: -SiH3Electrotopological State Atom Type descriptorNA
PaDEL2DSssNHSum of atom-type E-State: -NH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssNH2pSum of atom-type E-State: -NH2-+Electrotopological State Atom Type descriptorNA
PaDEL2DSsSnH3Sum of atom-type E-State: -SnH3Electrotopological State Atom Type descriptorNA
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptorNA
PaDEL2DSssPbH2Sum of atom-type E-State: -PbH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSssPHSum of atom-type E-State: -PH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssSSum of atom-type E-State: -S-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssAsSum of atom-type E-State: >As-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssBSum of atom-type E-State: -B<Electrotopological State Atom Type descriptorNA
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssSeSum of atom-type E-State: -Se-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssGeHSum of atom-type E-State: >GeH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssSiH2Sum of atom-type E-State: -SiH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssNSum of atom-type E-State: >N-Electrotopological State Atom Type descriptorNA
PaDEL2DSssSnH2Sum of atom-type E-State: -SnH2-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssNHpSum of atom-type E-State: >NH-+Electrotopological State Atom Type descriptorNA
PaDEL2DSsssPSum of atom-type E-State: >P-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssPbHSum of atom-type E-State: >PbH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssssBemSum of atom-type E-State: >Be<-2Electrotopological State Atom Type descriptorNA
PaDEL2DSssssBmSum of atom-type E-State: >B<-Electrotopological State Atom Type descriptorNA
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssGeSum of atom-type E-State: >Ge<Electrotopological State Atom Type descriptorNA
PaDEL2DSsssSiHSum of atom-type E-State: >SiH-Electrotopological State Atom Type descriptorNA
PaDEL2DSsssSnHSum of atom-type E-State: >SnH-Electrotopological State Atom Type descriptorNA
PaDEL2DSssssNpSum of atom-type E-State: >N<+Electrotopological State Atom Type descriptorNA
PaDEL2DSssssPbSum of atom-type E-State: >Pb<Electrotopological State Atom Type descriptorNA
PaDEL2DSsssssAsSum of atom-type E-State: ->As<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssSiSum of atom-type E-State: >Si<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssSnSum of atom-type E-State: >Sn<Electrotopological State Atom Type descriptorNA
PaDEL2DSsssssPSum of atom-type E-State: ->P<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssssSSum of atom-type E-State: >S<<Electrotopological State Atom Type descriptorNA
PaDEL2DSssssssSeSum of atom-type E-State: >Se<<Electrotopological State Atom Type descriptorNA
PaDEL2DStCHSum of atom-type E-State: #CHElectrotopological State Atom Type descriptorNA
PaDEL2DStNSum of atom-type E-State: #NElectrotopological State Atom Type descriptorNA
PaDEL2DStsCSum of atom-type E-State: #C-Electrotopological State Atom Type descriptorNA
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptorNA
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor20.1330771422756
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptorNA
PaDEL2DSwHBdSum of E-States for weak hydrogen bond donorsElectrotopological State Atom Type descriptorNA
PaDEL3DTDB10e3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor57.0040691063858
PaDEL3DTDB10i3D topological distance based autocorrelation - lag 10 / weighted by first ionization potentialAuto correlation 3D descriptor1374.84698150475
PaDEL3DTDB10m3D topological distance based autocorrelation - lag 10 / weighted by massAuto correlation 3D descriptor101.906031644582
PaDEL3DTDB10p3D topological distance based autocorrelation - lag 10 / weighted by polarizabilitiesAuto correlation 3D descriptor7.06857513771608
PaDEL3DTDB10r3D topological distance based autocorrelation - lag 10 / weighted by covalent radiusAuto correlation 3D descriptor1.53604915689232
PaDEL3DTDB10s3D topological distance based autocorrelation - lag 10 / weighted by I-stateAuto correlation 3D descriptor12.9670068538025
PaDEL3DTDB10u3D topological distance based autocorrelation - lag 10 / unweightedAuto correlation 3D descriptor8.21148815715904
PaDEL3DTDB10v3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumesAuto correlation 3D descriptor717.72635455066
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor9.26899179072686
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor175.793395337022
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor99.1478869781644
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.34821916822369
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.493975539479148
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor3.37409892641905
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.24195289646144
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor328.399815417373
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor16.0123045410298
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor327.121687968552
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor117.03170713019
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor3.33671345565445
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.709158459097751
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor5.13817136540683
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.18578270059256
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor437.062615486508
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor21.4735460618995
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor468.351213943698
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor120.794515369058
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor3.81444719054164
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor0.819661481214081
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor6.16391941232592
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor2.99384778253776
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor475.807914706666
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor27.4150582138955
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor604.168804452258
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor141.442723050004
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor4.51922023854817
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor0.987251876659577
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor7.92824298179064
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.79180722406087
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor560.956755951651
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor34.2886994770052
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor748.308461361047
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor188.329935361677
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor5.69571411933208
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.25591387797983
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor10.6487760150063
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.72255969808107
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor715.395767682274
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor40.5170160085049
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor887.962946019005
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor197.0273057732
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor6.24159922027337
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor1.4030740113089
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor13.183691500021
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.5354209220492
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor772.70760524536
PaDEL3DTDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor45.9263372333091
PaDEL3DTDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor1023.67936085669
PaDEL3DTDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor174.600974951915
PaDEL3DTDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor6.53849231496515
PaDEL3DTDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor1.47704617121775
PaDEL3DTDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor14.5480987940601
PaDEL3DTDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor6.30151759317175
PaDEL3DTDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor773.34419714498
PaDEL3DTDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor50.5640670641827
PaDEL3DTDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1185.04847276513
PaDEL3DTDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor141.494720778791
PaDEL3DTDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor6.48578440563518
PaDEL3DTDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor1.4440348441369
PaDEL3DTDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor13.6342204207038
PaDEL3DTDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor7.0586549621251
PaDEL3DTDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor728.181212260961
PaDEL3DTDB9e3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor52.6630825903764
PaDEL3DTDB9i3D topological distance based autocorrelation - lag 9 / weighted by first ionization potentialAuto correlation 3D descriptor1227.83934965916
PaDEL3DTDB9m3D topological distance based autocorrelation - lag 9 / weighted by massAuto correlation 3D descriptor152.07964629628
PaDEL3DTDB9p3D topological distance based autocorrelation - lag 9 / weighted by polarizabilitiesAuto correlation 3D descriptor7.57987732907039
PaDEL3DTDB9r3D topological distance based autocorrelation - lag 9 / weighted by covalent radiusAuto correlation 3D descriptor1.62578553201945
PaDEL3DTDB9s3D topological distance based autocorrelation - lag 9 / weighted by I-stateAuto correlation 3D descriptor12.9302286516889
PaDEL3DTDB9u3D topological distance based autocorrelation - lag 9 / unweightedAuto correlation 3D descriptor7.52347878479547
PaDEL3DTDB9v3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumesAuto correlation 3D descriptor834.031193223013
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor13.3888701056243
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2CPSA descriptor483.651428787573
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor13.6410789807381
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor39.7833747865201
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor95.6447517464223
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor132.995580580093
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor154.015130588747
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor155.915265118637
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor160.77001809091
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor11.4588134589058
PaDEL2DtopoDiameterTopological diameterTopological descriptor10
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor20.23
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor5
PaDEL2DtopoShapePetitjean topological shape indexTopological descriptor1
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor12.4193088382963
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor174
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor6.51174532964473
PaDEL2DTPSATopological polar surface areaMolecular property descriptor64.4724516603627
Pybel2DTPSATopological polar surface areaMolecular property descriptor20.23
RDKit2DTPSATopological polar surface areaMolecular property descriptor20.23
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor13.4172455451339
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor9.15080265925999
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor13.4390599361959
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor12.0771037330732
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor95.3410954107962
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 descriptor225.688176659495
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor4.90689059560852
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.240562612162344
PaDEL2DVCH.6Valence chain, order 6ChiChain descriptor0.032075014954979
PaDEL2DVCH.7Valence chain, order 7ChiChain descriptor0.018518518518519
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor93.7209359954428
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.144807275562088
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.281560721611108
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor0.009653818370806
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor0.018770714774074
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-2.89852733204739
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-1.90111072101299
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor99.0009956284341
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor56.8707033255021
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor71.8921075891356
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptorNA
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptorNA
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptorNA
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptorNA
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptorNA
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptorNA
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptorNA
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptorNA
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptorNA
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptorNA
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptorNA
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor121.611859940259
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor98.3030326884228
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor8.10745732935057
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor6.55353551256152
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor7.2012517457693
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor6.88208231705179
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptorNA
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptorNA
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptorNA
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptorNA
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptorNA
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptorNA
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptorNA
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor94.027661477326
RDKit2DVSA_EState3VSA EState Descriptor 3MOE-type descriptor9.21838907785336
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor2.31268376795163
RDKit2DVSA_EState6VSA EState Descriptor 6MOE-type descriptor10.1783179799698
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor6.75079010770975
RDKit2DVSA_EState8VSA EState Descriptor 8MOE-type descriptor2.37315239984883
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor94.1501346751867
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor66.1794904023346
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor65.7262395947658
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-69.7955259621558
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-9.13613290424878
PaDEL2DWPATHWeiner path numberWiener Numbers descriptor428
PaDEL2DWPOLWeiner polarity numberWiener Numbers descriptor16
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor234.713548722537
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor249.245289012976
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor13.7363597564999
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor29.5503927776055
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.9700261851737
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor2.46924529245177
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor2.46924529245177
PaDEL2DXLogPXLogPXLogP descriptor3.813
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor64
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor54.8161049298897
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor36.4022466606627
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor24.621861608571
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor20.5758845056633
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor19.6531823496383
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor19.0312435971341
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FCCP is a repository of fragrance chemicals used in children’s products compiled and curated from published scientific literature. We are not responsible for any errors or omission of any chemicals or published scientific studies that reported fragrance chemicals used in children’s products. The users are advised to exercise their own judgement while using our resource. Importantly our goal is to build this resource on fragrance chemicals used in children’s products to enable future research towards better understanding of the hazardous potential of these chemicals and to frame better policy decisions. 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.