Nonane

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.9735835862069
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor166.879387768792
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor45.4723575517241
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.17215027920621
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor1.50862068965517
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor152.87334497802
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.238456
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor145.600207249214
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor49.8662402857143
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.59221736428571
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.875
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor202.959555050179
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.0763542962963
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor157.364010947849
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor26.5684939074074
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.1696810056118
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.54166666666667
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor134.625036045278
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.95328833333333
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor166.8260839
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor17.5746620833333
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.918691581591168
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.36111111111111
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor98.6418708489585
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.94844222222222
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor167.182902948593
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor16.9622054126984
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.906734365320129
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.36111111111111
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor96.7526405741253
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.94198074074074
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor167.658661680051
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor16.1455965185185
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.890791410292076
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.36111111111111
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor94.2336668743476
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.93293466666667
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor168.324723904093
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor15.0023440666667
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.868471273252801
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.36111111111111
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor90.707103694659
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.91936555555556
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor169.323817240155
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor13.2874653888889
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.834991067693888
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor1.36111111111111
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor85.4172589251258
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor6.89675037037037
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor170.988972800259
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor10.4293342592593
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.779190725095703
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor1.37037037037037
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor76.6008509759037
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.00143200504499634
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00507595719381688
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.17008832808659
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor25.9118687514863
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.215405911144852
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor0.0933412604042808
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor48.1842264198098
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.00015763873653101
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.000402853745540918
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.0928641530227545
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-2.05649751995921
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0170957072337177
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.0237599796161033
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-3.82414495395317
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.000352514280381089
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00118386779407227
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.272900230429252
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-6.04343687856166
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.0502392181651621
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.0171918351169243
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-11.238028939682
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-1.37696427402782e-06
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-3.28997225525227e-05
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.00758390583019026
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.167947297463339
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.00139614942408705
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.000528471396485662
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.312305171239508
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-4.31961259390439e-08
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-3.93901440084629e-05
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0090800505177789
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.201079757507127
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.00167158026285252
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.000528471396485662
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.373916395497642
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor2.75179721003396e-08
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-4.804403928305e-05
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.0110749101012303
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.245256370898846
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.00203882138120648
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.000528471396485661
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.456064694508487
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor2.94013092673014e-07
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-6.01594926674722e-05
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.0138677135180621
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-0.30710362964725
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.00255295894690202
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.000528471396485662
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-0.571072313123671
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor1.14216452061116e-06
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-7.83326727441061e-05
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.0180569186433099
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-0.399874517769858
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.00332416529544534
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.000528471396485659
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-0.743583741046446
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-8.41215473980386e-06
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.000108621306205162
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.0250389271853895
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-0.554492664640868
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.00460950920968424
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.00978773065574492
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-1.0311027875844
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor15.7751937995544
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor16.9959169132672
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor-1.9134
PaDEL2DALogp2Square of AlogPALOGP descriptor3.66109956
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor4.78680766700026
PaDEL2DAMRMolar refractivityALOGP descriptor32.1786
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor4.41918967724138
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor11.1013570062831
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor29.17586
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor15.871781123049
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.772194163145092
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.551776695296637
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.395395278995196
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.284517796864425
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.206066017177982
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.150888347648318
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.112796115882773
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.0883883476483184
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.950468553521122
Pybel1DatomsNumber of atomsConstitutional descriptor29
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor202.233924
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor4839.50224529498
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor1318.698369
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor33.99235809698
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor43.75
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor4433.32700436257
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor202.676768
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor4076.805802978
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor1396.254728
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor44.5820862
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor52.5
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor5682.86754140501
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor382.123132
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor8497.65659118384
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor1434.698671
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor63.1627743030371
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor83.25
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor7269.75194644503
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor500.63676
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor12011.4780408
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor1265.37567
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor66.1457938745641
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor98
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor7102.21470112501
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor437.75186
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor10532.5228857614
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor1068.618941
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor57.1242650151681
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor85.75
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor6095.41635616989
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor374.86696
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor9053.56773072277
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor871.862212
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor48.1027361557721
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor73.5
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor5088.61801121477
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor311.98206
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor7574.61257568418
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor675.105483000001
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor39.081207296376
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor61.25
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor4081.81966625966
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor249.09716
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor6095.65742064558
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor478.348754
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor30.05967843698
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor49
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor3075.02132130453
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor186.21226
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor4616.70226560698
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor281.592025
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor21.038149577584
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor37
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor2068.2229763494
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0415281463048938
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.14720275862069
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor33.932561514511
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor751.444193793103
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor6.2467714232007
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor2.70689655172414
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor1397.34256617448
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.00441388462286828
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0112799048751457
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-2.60019628463713
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor-57.5819305588578
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.478679802544094
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.665279429250892
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-107.076058710689
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.0190357711405788
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0639288608799026
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-14.7366124431796
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor-326.34559144233
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-2.71291778091875
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.928359096313913
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-606.853562742828
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-9.91414277300034e-05
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00236878002378163
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.546041219773698
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor-12.0922054173604
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.100522758534267
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.0380499405469677
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-22.4859723292446
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-2.72135593415977e-06
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00248157907253316
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.572043182620071
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor-12.668024722949
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.105309556559709
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.0332936979785967
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-23.5567329163515
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor1.48597049341834e-06
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0025943781212847
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.598045145466434
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor-13.2438440285377
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.11009635458515
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.0285374554102257
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-24.6274935034583
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor1.32305891702856e-05
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00270717717003625
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.624047108312794
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor-13.8196633341263
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.114883152610591
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.0237812128418548
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-25.6982540905652
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor4.11179227420018e-05
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00281997621878782
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.650049071159156
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-14.3954826397149
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.119669950636032
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.0190249702734837
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-26.769014677672
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.000227128177974704
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00293277526753937
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.676051034005516
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-14.9713019453034
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.124456748661474
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.264268727705113
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-27.8397752647789
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor16.0697162294667
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor9.1026083591926
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.772194163145092
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.551776695296637
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.395395278995196
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.284517796864425
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.206066017177982
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.150888347648318
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.112796115882773
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.0883883476483184
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor2.59508270679389
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.0498428571094976
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.170505157763355
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor7.32766003133685
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor5.10746472197675
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor12.1101344415909
PaDEL2DBCUTw.1lnhigh lowest atom weighted BCUTS BCUT descriptor11.89
RDKit2DBertzCTA topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).Topological descriptor33.3029689088065
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.185875833205952
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.235210013780976
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.404976192453589
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.497782557456146
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.47802197761454
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.384313998306757
Pybel1DbondsNumber of bondsConstitutional descriptor28
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 carbon PaDEL Carbon Types descriptor2
PaDEL2DC2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor7
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor6.94974746830583
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 descriptor6.94974746830583
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor6.94974746830583
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.4142135623731
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor4.41421356237309
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor4.41421356237309
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 descriptor2.76776695296637
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.76776695296637
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 descriptor1.70710678118655
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.70710678118655
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 descriptor1.03033008588991
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor1.03033008588991
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor3.96440989347338
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor3.72724297766036
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor2.91111670301966
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor2.46496356742635
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor2.5599596881906
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor3.01044720375195
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor3.7569
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor43.667
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.83969632994411
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 descriptor1.05484410430839
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 descriptor1.05484410430839
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor2.02707661276121
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.593482839285896
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.20157906500061
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor369.940533668109
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor207.399811768818
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor10.9884477336654
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.85020808315196
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.88418570250924
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.973074560430199
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.555346159189275
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.567196619696637
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.44241640739269
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.508847059231142
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.559506559310177
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.558215529337322
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.488331414703874
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.687871533277585
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.769618989071599
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.118648288592941
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.404885546362448
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.690711953058469
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.707322395291729
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.300656936561799
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.596478637477254
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.690261003992976
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.032418143300264
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.287846459407019
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.599989570783314
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.618647777880186
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.184086209164525
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor96
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.999858997052873
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor27.7421893191553
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor27.7421893191553
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor27.7421893191553
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor27.7421893191553
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor27.7421893191553
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor27.7421893191553
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor30.7943876019918
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor27.7421893191553
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor27.7421893191553
RDKit2DEState_VSA5MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor44.9457513604821
RDKit2DEState_VSA8MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor13.8474743993812
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor4.5
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.5
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor4
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor4
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.44444
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.44444
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-4
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.44444
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.42414
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.7
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.42414
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.42414
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.7
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor9.36685
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor-0.00021
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor-0.00021
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor4.41421
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor9.36685
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor4.41421
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor1.04076
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor-2e-05
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor-2e-05
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.49047
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.71429
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.22222
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor128.15650064
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.048652018853482
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.02462174365557
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.003064385253188
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.555555555555556
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor0.888888888888889
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor1.22222222222222
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.951347981146518
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor0.481456816613825
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.023748646837928
RDKit1Dfr_unbrch_alkaneNumber of unbranched alkanes of at least 4 membersConstitutional descriptor4
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor1
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor8
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.64197149911563
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.61111111111111
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.61111111111111
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor1.61111111111111
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.61111111111111
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor1.84713375796178
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.61111111111111
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor1.39341112656613
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.4201646090535
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.4201646090535
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor1.4201646090535
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.4201646090535
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor1.14932767162066
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1.4201646090535
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor0.917063517214678
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.939814814814814
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.939814814814814
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.939814814814816
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.939814814814814
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.790162774239206
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.939814814814815
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor0.912820704782897
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.930864197530864
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor0.930864197530864
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.930864197530865
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor0.930864197530863
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.820948336871902
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.930864197530865
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.908279744867528
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.918930041152263
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.918930041152263
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.918930041152265
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.918930041152263
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.861995753715498
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.918930041152264
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.901809884240768
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.902222222222222
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor0.902222222222222
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.902222222222223
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor0.902222222222221
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.919462137296531
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor0.902222222222223
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.89176194917807
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.87716049382716
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.87716049382716
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor0.877160493827161
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor0.87716049382716
PaDEL2DGATS7sGeary autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor1.00566171266808
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor0.877160493827161
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor0.880605164255246
PaDEL2DGATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.835390946502057
PaDEL2DGATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor0.835390946502057
PaDEL2DGATS8mGeary autocorrelation - lag 8 / weighted by massAuto correlation descriptor0.835390946502058
PaDEL2DGATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor0.835390946502057
PaDEL2DGATS8sGeary autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor1.05355036565227
PaDEL2DGATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor0.835390946502059
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor11.9049522350995
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor5.99874789435262
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.984572854996476
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor0.5
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor0.222222222222222
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor0.125
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor0.08
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor0.0555555555555556
PaDEL2DGGI6Topological charge index of order 6Topological Charge descriptor0.0408163265306122
PaDEL2DGGI7Topological charge index of order 7Topological Charge descriptor0.03125
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor2.2637110260771
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor1.3671875
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor493.755077784848
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor22.2206003020811
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor7.90382273883999
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor762.561376489355
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor27.6145138738555
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor9.13604580271289
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor693.53361115351
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor26.3350263176916
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor8.85161476340861
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor20
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor9
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor108.099
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor0.2
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor0.2
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor1
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor0.893571101654191
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor1.13073801746721
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor1.94686429210791
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor2.39301742770123
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor2.29802130693697
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor1.84753379137563
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.049866950889742
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor103.687915993318
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.0625
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.0317460317460318
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.0208333333333333
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.016
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.0138888888888889
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge descriptor0.0136054421768707
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge descriptor0.015625
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.174198696145125
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor9
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor8
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor8
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.863731805047644
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.857139111370745
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor9
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor8
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor8
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.944151110787277
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.892519911839314
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.863896933650222
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.862110342556411
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.906953497870233
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor12.418918466847
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor12.5507234396742
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor11.0845178981125
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor11.887630122858
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor12.465350815923
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor12.4509606285865
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor11.645519231531
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.764921996368905
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.809096862315922
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.317692674072322
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.586858863192569
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.766501039803052
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.77566103227378
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.505714496915878
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.476013792085921
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.512070207816552
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.110973001869752
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.330674539930386
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.477414411075086
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor0.484779214216977
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.264442321784347
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor59.6587879430024
PaDEL2DLipinskiFailuresNumber failures of the Lipinski's Rule Of 5Rule Of Five descriptor1
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor6.76262889739229
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor4.29802855200544
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor4.29802855200544
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor3.7569
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.917241379310345
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.110082528746547
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0793650793650588
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.0793650793650875
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor-0.0793650793650785
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.079365079365076
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.254549590536851
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.0793650793650795
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor-0.246168322948883
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.233230452674889
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.2332304526749
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor-0.233230452674897
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.233230452674896
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor-0.184182590233545
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.233230452674897
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.000961563842836423
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00648148148148264
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor-0.00648148148148098
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor-0.00648148148148155
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor-0.00648148148148169
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor0.00566171266808205
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor-0.00648148148148149
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-3.01647861437208e-05
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00776014109347588
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.00776014109347391
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor-0.00776014109347452
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.00776014109347469
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor0.00566171266808206
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor-0.00776014109347443
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor1.92163932637611e-05
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00946502057613358
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor-0.009465020576131
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor-0.00946502057613184
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor-0.00946502057613199
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.00566171266808204
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor-0.00946502057613168
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.000205315682162115
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0118518518518544
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.0118518518518509
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor-0.011851851851852
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.0118518518518522
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.00566171266808205
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-0.0118518518518518
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor0.00079759811224274
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0154320987654357
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor-0.0154320987654307
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor-0.0154320987654324
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.0154320987654326
PaDEL2DMATS7sMoran autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor0.00566171266808202
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-0.0154320987654321
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.00587438903877979
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0213991769547379
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.0213991769547304
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor-0.0213991769547329
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.0213991769547333
PaDEL2DMATS8sMoran autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor0.10485963670677
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-0.0213991769547324
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor2.2637110260771
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.065382383222793
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor0.1328125
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 descriptor0.1328125
PaDEL2DMAXDPMaximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor0.263711026077098
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 descriptor0.263711026077098
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor2.2637110260771
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.2
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor-0.053306317337172
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptor2.2637110260771
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor1.46
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor1.3767
PaDEL2DMDEC.11Molecular distance edge between all primary carbonsMDE descriptor0.125
PaDEL2DMDEC.12Molecular distance edge between all primary and secondary carbonsMDE descriptor4.14199325767425
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor9.33325826946399
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor1.61111111111111
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.70827090646294
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor6.65913786016461
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor9.50514084992085
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor12.617756999368
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor13.3913873053051
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor12.251433856134
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor9.33736302913661
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor1.3671875
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.053306317337172
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor1.3671875
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.2
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.065382383222793
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptor2.2637110260771
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor1.3671875
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor0.085
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor0.064
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.04
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor4.265
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor0.127
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor2.45
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor3.7569
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor43.667
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor128.259
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor4.88390426312723
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor1461.2561733655
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.01842766876289
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor26.6160438957485
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor1434.81586192618
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor26.1344469637982
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor54.9013286530878
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.585708445178608
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor7
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor6
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor5
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor4
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor3
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor2
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor1
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.905341446923597
Pybel2DMRmolar refractivityMolecular property descriptor45.377
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor0.961323052967325
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.497182001305474
Pybel2DMWMolecular weightPaDEL Weight descriptor128.2551
PaDEL2DMWMolecular weightPaDEL Weight descriptor128.15650064
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor8.50734485536142
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor3.43398720448515
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor4.04305126783455
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor4.67282883446191
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor5.30330490805908
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor5.9427993751267
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor6.58063913728495
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor7.22329567956231
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor7.86365126544865
PaDEL2DnAtomNumber of atomsAtom Count descriptor29
PaDEL2DnAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain descriptor9
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor9
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor8
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor28
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor28
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor28
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor8
PaDEL2DnCNumber of carbon atomsAtom Count descriptor9
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor20
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor9
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor9
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.016792439144544
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.983322396639902
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor6
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor8
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptor2
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor7
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor6
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor56
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.909154536698429
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.904759407580497
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.962767407191518
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.928346607892876
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.909264622433481
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.908073561704274
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.937968998580155
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.055997815355315
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.058326358742807
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.027593816430432
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.045829860899618
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.055911164382243
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.056570516706551
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.040731933957512
RDKit3DPBFPlane of Best FitGeometrical descriptor0.021876809586283
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor58.7932257598633
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.5
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor2.19722457733622
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor2.07944154167984
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor1.94591014905531
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor1.79175946922805
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor1.6094379124341
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor1.38629436111989
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor1.09861228866811
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor0.693147180559945
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor19.7189196270307
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor1154.68962786752
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor1174.27369885319
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor19.9384450252424
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-10.0904195523851
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-1.25583846974289
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor389.878978693352
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor197.309392216433
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor9.73260926392255
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.477724379943715
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor3.29599311971145
PaDEL3DRDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor0.683361947687552
PaDEL3DRDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor0.962830956206398
PaDEL3DRDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor0.228105701425952
PaDEL3DRDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor0.313987980801888
PaDEL3DRDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor0.555444666567675
PaDEL3DRDF100uRadial distribution function - 100 / unweightedRDF descriptor0.737295503621023
PaDEL3DRDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor0.267702307460574
PaDEL3DRDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor0.228237700836817
PaDEL3DRDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor0.372896941556603
PaDEL3DRDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor0.001962128634471
PaDEL3DRDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor0.041312743398613
PaDEL3DRDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor0.09943484468962
PaDEL3DRDF105uRadial distribution function - 105 / unweightedRDF descriptor0.256041914910036
PaDEL3DRDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor0.019198947591601
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor7.50431404683006
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor9.60098431305345
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor0.667202863160645
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor3.17432286199365
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor5.06742896966256
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor7.950172211649
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor2.15381217458395
PaDEL3DRDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor1.99618914497432
PaDEL3DRDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor2.65933955017428
PaDEL3DRDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor0.153589110733243
PaDEL3DRDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor0.772403855905388
PaDEL3DRDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor1.51624748734126
PaDEL3DRDF110uRadial distribution function - 110 / unweightedRDF descriptor2.13335377391739
PaDEL3DRDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor0.51257310639039
PaDEL3DRDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptor5.70004871370052e-05
PaDEL3DRDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptor9.33011687757189e-05
PaDEL3DRDF115mRadial distribution function - 115 / weighted by relative massRDF descriptor4.50629274820641e-07
PaDEL3DRDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptor1.01991744761088e-05
PaDEL3DRDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptor2.46469241298493e-05
PaDEL3DRDF115uRadial distribution function - 115 / unweightedRDF descriptor6.39748654613355e-05
PaDEL3DRDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptor4.69551923156207e-06
PaDEL3DRDF120eRadial distribution function - 120 / weighted by relative Sanderson electronegativitiesRDF descriptor0.361013899373771
PaDEL3DRDF120iRadial distribution function - 120 / weighted by relative first ionization potentialRDF descriptor0.590926467286533
PaDEL3DRDF120mRadial distribution function - 120 / weighted by relative massRDF descriptor0.002853761828862
PaDEL3DRDF120pRadial distribution function - 120 / weighted by relative polarizabilitiesRDF descriptor0.064595775424478
PaDEL3DRDF120sRadial distribution function - 120 / weighted by relative I-stateRDF descriptor0.156100397434477
PaDEL3DRDF120uRadial distribution function - 120 / unweightedRDF descriptor0.405186525439492
PaDEL3DRDF120vRadial distribution function - 120 / weighted by relative van der Waals volumesRDF descriptor0.029738398518679
PaDEL3DRDF125eRadial distribution function - 125 / weighted by relative Sanderson electronegativitiesRDF descriptor3.7349938757161e-16
PaDEL3DRDF125iRadial distribution function - 125 / weighted by relative first ionization potentialRDF descriptor6.11363368596691e-16
PaDEL3DRDF125mRadial distribution function - 125 / weighted by relative massRDF descriptor2.95245777850706e-18
PaDEL3DRDF125pRadial distribution function - 125 / weighted by relative polarizabilitiesRDF descriptor6.68297885555277e-17
PaDEL3DRDF125sRadial distribution function - 125 / weighted by relative I-stateRDF descriptor1.61499052924548e-16
PaDEL3DRDF125uRadial distribution function - 125 / unweightedRDF descriptor4.19199702189954e-16
PaDEL3DRDF125vRadial distribution function - 125 / weighted by relative van der Waals volumesRDF descriptor3.0766886408956e-17
PaDEL3DRDF130eRadial distribution function - 130 / weighted by relative Sanderson electronegativitiesRDF descriptor7.45301113262862e-53
PaDEL3DRDF130iRadial distribution function - 130 / weighted by relative first ionization potentialRDF descriptor1.21994791527171e-52
PaDEL3DRDF130mRadial distribution function - 130 / weighted by relative massRDF descriptor5.89149578929635e-55
PaDEL3DRDF130pRadial distribution function - 130 / weighted by relative polarizabilitiesRDF descriptor1.33355816547375e-53
PaDEL3DRDF130sRadial distribution function - 130 / weighted by relative I-stateRDF descriptor3.22264046316505e-53
PaDEL3DRDF130uRadial distribution function - 130 / unweightedRDF descriptor8.36494021457348e-53
PaDEL3DRDF130vRadial distribution function - 130 / weighted by relative van der Waals volumesRDF descriptor6.13939284915976e-54
PaDEL3DRDF135eRadial distribution function - 135 / weighted by relative Sanderson electronegativitiesRDF descriptor2.86846497052768e-111
PaDEL3DRDF135iRadial distribution function - 135 / weighted by relative first ionization potentialRDF descriptor4.69525376864824e-111
PaDEL3DRDF135mRadial distribution function - 135 / weighted by relative massRDF descriptor2.26747941132453e-113
PaDEL3DRDF135pRadial distribution function - 135 / weighted by relative polarizabilitiesRDF descriptor5.13250928483916e-112
PaDEL3DRDF135sRadial distribution function - 135 / weighted by relative I-stateRDF descriptor1.24030826154606e-111
PaDEL3DRDF135uRadial distribution function - 135 / unweightedRDF descriptor3.21944212333407e-111
PaDEL3DRDF135vRadial distribution function - 135 / weighted by relative van der Waals volumesRDF descriptor2.3628883701817e-112
PaDEL3DRDF140eRadial distribution function - 140 / weighted by relative Sanderson electronegativitiesRDF descriptor2.12933129129994e-191
PaDEL3DRDF140iRadial distribution function - 140 / weighted by relative first ionization potentialRDF descriptor3.485401032573e-191
PaDEL3DRDF140mRadial distribution function - 140 / weighted by relative massRDF descriptor1.68320509837828e-193
PaDEL3DRDF140pRadial distribution function - 140 / weighted by relative polarizabilitiesRDF descriptor3.8099864336447e-192
PaDEL3DRDF140sRadial distribution function - 140 / weighted by relative I-stateRDF descriptor9.20710979322862e-192
PaDEL3DRDF140uRadial distribution function - 140 / unweightedRDF descriptor2.38987016546459e-191
PaDEL3DRDF140vRadial distribution function - 140 / weighted by relative van der Waals volumesRDF descriptor1.7540294883054e-192
PaDEL3DRDF145eRadial distribution function - 145 / weighted by relative Sanderson electronegativitiesRDF descriptor3.04868691431769e-293
PaDEL3DRDF145iRadial distribution function - 145 / weighted by relative first ionization potentialRDF descriptor4.99025048970546e-293
PaDEL3DRDF145mRadial distribution function - 145 / weighted by relative massRDF descriptor2.4099422097939e-295
PaDEL3DRDF145pRadial distribution function - 145 / weighted by relative polarizabilitiesRDF descriptor5.45497820439645e-294
PaDEL3DRDF145sRadial distribution function - 145 / weighted by relative I-stateRDF descriptor1.3182352253024e-293
PaDEL3DRDF145uRadial distribution function - 145 / unweightedRDF descriptor3.42171550765222e-293
PaDEL3DRDF145vRadial distribution function - 145 / weighted by relative van der Waals volumesRDF descriptor2.51134559012628e-294
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor7.41665853333443
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor7.42240438651912
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor7.40770684621261
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor7.40925027202311
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor6.97900080663863
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor7.41776248112043
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor7.40837898958707
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor2.68282633529764
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor3.45196353668758
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.234093677672357
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor1.12147379857391
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor1.7286323935668
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor2.84566833528007
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor0.758795404407091
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor33.0569706614732
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor50.1626829080199
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor6.39310682382401
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor10.9957055817544
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor17.4819810032753
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor36.3436535251249
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor8.39905463166777
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor14.5596696257648
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor23.7625123666519
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor0.130845682734996
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor2.65261048400508
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor6.33431565913898
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor16.3289078922404
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor1.23914508090631
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor1.81232635354393
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor2.32009422519358
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor0.160813959376136
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor0.76564987733917
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor1.10882796233075
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor1.92025183149682
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor0.51934795602914
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor2.87559732182874
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor3.12949339777994
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor2.06616535403004
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor2.3596890370838
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor2.51327160084698
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor2.92936545870253
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor2.2397520121027
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor3.16961933683323
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor5.16900618925646
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor0.029404717358636
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor0.580240933502779
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor1.38030135295195
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor3.55406526703882
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor0.272083738031768
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor9.50046939560364
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor13.1193000612047
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor3.4943102856334
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor4.66686343227134
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor6.14787283635527
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor10.2001907686548
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor4.04565806847747
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor2.40158111109249
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor3.92963550139399
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor0.019301063653096
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor0.430666748569424
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor1.0391861611106
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor2.69518546958716
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor0.198629957960735
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor2.22231609759427
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor2.99000238144411
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor0.164323977389317
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor0.839817950724671
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor1.28670146498434
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor2.38019815533272
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor0.553799284468029
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor9.94335280677807
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor12.4721050566551
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor1.89328124341322
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor4.81034492720719
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor6.99088468254604
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor10.478731276592
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor3.61809977781048
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor4.69421478080416
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor7.67705549231509
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor0.03862113183348
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor0.844492041288237
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor2.03311343350055
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor5.26740896928782
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor0.390509201896788
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor3.33681348766486
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor4.47512098283905
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor1.31405902134081
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor1.75557253114982
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor2.42972968128966
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor3.55852047148899
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor1.53390140822482
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor0.354091515855461
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor0.578838524333335
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor0.002970904269479
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor0.063874197494557
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor0.153504320979577
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor0.39728383324741
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor0.02960174944693
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor2.90872447979268
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor4.09992670141682
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor0.172835490345134
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor0.971938287889596
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor1.59035413885356
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor3.14819435838633
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor0.618140532404809
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor6.30155093934707
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor7.91096140621987
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor1.30606326066784
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor3.09296140326924
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor4.87645306535053
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor6.64074799522202
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor2.35933702273995
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor0.329254013661669
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor0.538120684506394
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor0.002788422412331
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor0.059472596560939
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor0.142779880582183
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor0.369396281184435
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor0.027591353357502
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor1
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.128766319768996
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor1.01643130464044
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.75
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor1
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.05216328674431
PaDEL3DRPCSRelative positive charge surface area -- most positive surface area * RPCGCPSA descriptor0.808925081807374
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor26.6
Pybel1DsbondsNumber of single bondsConstitutional descriptor28
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor1.8
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor223.539856287425
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.183938780853696
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.232758839238217
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.400755847760739
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.492595057514914
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.473040406959563
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.38030897881829
RDKit2DSlogP_VSA5MOE logP VSA Descriptor 5MOE-type descriptor58.7932257598633
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-7.105427357601e-15
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-7.105427357601e-15
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor-7.105427357601e-15
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-7.105427357601e-15
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-0.129629629629608
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-7.105427357601e-15
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-7.105427357601e-15
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor58.7932257598633
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor16.9855449101796
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor6.94974746830583
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor4.41421356237309
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor2.76776695296637
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor1.70710678118655
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor1.03033008588991
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor0.603553390593274
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor0.338388347648318
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor0.176776695296637
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor55.4843786383044
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor55.4843786383044
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor55.4843786383044
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor55.4843786383044
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor61.7184048336129
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor55.4843786383044
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor55.4843786383044
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor55.4843786383044
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor55.4843786383044
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor55.4843786383044
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor55.4843786383044
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor55.4843786383044
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor55.4843786383044
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor61.6175817883454
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor55.4843786383044
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor55.4843786383044
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor44.3239080579154
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor44.3239080579154
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor44.3239080579154
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor44.3239080579154
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor44.3239080579154
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor44.3239080579154
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor49.6433533369187
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor44.3239080579154
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor44.3239080579154
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor26.2549019607843
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.000172243786795
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor6.1649309598116
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor6.1649309598116
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor6.1649309598116
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor6.1649309598116
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor6.1649309598116
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor6.1649309598116
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor6.84639797648282
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor6.1649309598116
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor6.1649309598116
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor27.7421893191522
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor27.7421893191522
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor27.7421893191522
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor27.7421893191522
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor27.7421893191522
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor27.7421893191522
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor30.7943876019916
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor27.7421893191522
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor27.7421893191522
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.65765131934784
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.71903715415308
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.50121075751081
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.55182197741179
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor3.55690734165224
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.53038420212378
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.4768696526685
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.548797435838
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.2931016954844
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.35255755158227
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor3.40725702867823
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.3273669544944
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.19993286484557
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.28824107108164
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor2.97202997871446
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.04599711753561
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor3.13940860967471
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.01467168096657
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.86298114094959
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.97232868787705
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor2.57553130586918
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.66949468470505
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor2.77773039223579
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.6297595711422
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.51366772657127
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.64744433230746
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor2.15303244018041
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.27221778142827
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor2.38118475278947
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.22194955006586
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor2.20180299989276
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.361009518171
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor1.75935930138499
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.90770761661057
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor2.01884406170431
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.84538263418949
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.96216174243743
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.14379114287326
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.44103987744172
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.61864546482797
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.73952569342779
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.54439219234628
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.80325554848916
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor2.00101624216076
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.22069610379708
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.42210447320013
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.55549257271227
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.33829193881779
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.6828605444509
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.62556127662383
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.92549273940864
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.82539128754725
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.80111331916741
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.86443913806045
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.50643206771094
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.43920085847733
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.78860743776915
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.67281243807233
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.60598299139826
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.71810038084111
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.23630867980351
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.15343618484645
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.57697992223315
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.43873597555806
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.32831287396957
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.4930749186038
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.908182924873709
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.804893720274483
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.32028209513833
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.15552941612922
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.02003290459115
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.22068528201885
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.569208381809248
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.441800162085967
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.06046678991869
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.867201106628637
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor0.724266875418909
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.944101170356257
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.268215789984633
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.115186524355312
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor0.837753104442027
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.617228045418443
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor0.470249440475892
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.705472271979067
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.0382697850109089
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.137877611630369
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor0.673163677901805
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.430697997558513
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor0.27596341354454
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.528170173823021
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor0.113595147779748
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.306708510908685
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor0.566353487111383
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor0.309185444442096
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor0.14581733955494
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor0.412887556233107
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor7.31121838441963
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor2.83321334405622
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor3.80666248977032
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor4.91998092582813
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor6.09807428216624
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptor4.5274220521542
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor27.8783685360524
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor9.9725779478458
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor14.5
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor14.4182780378587
PaDEL3DTDB10e3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor72.8933642299951
PaDEL3DTDB10i3D topological distance based autocorrelation - lag 10 / weighted by first ionization potentialAuto correlation 3D descriptor2006.3022979001
PaDEL3DTDB10m3D topological distance based autocorrelation - lag 10 / weighted by massAuto correlation 3D descriptor11.0239964421906
PaDEL3DTDB10p3D topological distance based autocorrelation - lag 10 / weighted by polarizabilitiesAuto correlation 3D descriptor4.82391963617194
PaDEL3DTDB10r3D topological distance based autocorrelation - lag 10 / weighted by covalent radiusAuto correlation 3D descriptor1.11100997149817
PaDEL3DTDB10s3D topological distance based autocorrelation - lag 10 / weighted by I-stateAuto correlation 3D descriptor10.8497067529118
PaDEL3DTDB10u3D topological distance based autocorrelation - lag 10 / unweightedAuto correlation 3D descriptor10.8497067529118
PaDEL3DTDB10v3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumesAuto correlation 3D descriptor337.24951185805
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor8.86321141469852
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor175.214836315678
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor72.4386719473418
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.08892707865736
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.433382482356758
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor2.35502003109704
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.21931779866782
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor274.659018960487
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor15.0102941562437
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor328.473461327669
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor64.265518086777
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor2.61865781675428
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.554520256624586
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor3.35322140755202
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.11324849102461
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor308.264939394684
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor20.0310111330473
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor474.952641953972
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor62.4072475508894
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor2.8221864314161
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor0.604777013948831
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor4.02212971750456
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor2.87210270256176
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor314.722505927106
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor25.4837590066133
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor594.336780370724
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor80.5979070038655
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor3.7272874645794
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor0.797653740109015
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor5.26820403943512
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.64028989954751
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor416.747128819746
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor34.833305381338
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor828.853758679884
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor96.6090776744654
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor4.76545659224096
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.02450338697519
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor7.03156104943991
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.99949286015965
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor520.323879465515
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor42.0319464715967
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor1002.24454100087
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor108.14731327813
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor5.6492950156255
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor1.21691878230503
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor8.54340819100447
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor6.03626183450438
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor608.736653049449
PaDEL3DTDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor51.1694964282069
PaDEL3DTDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor1238.58722747281
PaDEL3DTDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor112.035231778868
PaDEL3DTDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor6.46928960968393
PaDEL3DTDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor1.40049985559855
PaDEL3DTDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor10.3079900726725
PaDEL3DTDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor7.37539427525281
PaDEL3DTDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor677.310973381689
PaDEL3DTDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor58.7189827019465
PaDEL3DTDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1440.12735855468
PaDEL3DTDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor100.124441368453
PaDEL3DTDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor6.93361908064059
PaDEL3DTDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor1.51088000185903
PaDEL3DTDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor11.9902116767481
PaDEL3DTDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor8.49163110384195
PaDEL3DTDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor696.10823571058
PaDEL3DTDB9e3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor67.2252818181661
PaDEL3DTDB9i3D topological distance based autocorrelation - lag 9 / weighted by first ionization potentialAuto correlation 3D descriptor1700.69660271091
PaDEL3DTDB9m3D topological distance based autocorrelation - lag 9 / weighted by massAuto correlation 3D descriptor48.7386301724483
PaDEL3DTDB9p3D topological distance based autocorrelation - lag 9 / weighted by polarizabilitiesAuto correlation 3D descriptor6.69555736566282
PaDEL3DTDB9r3D topological distance based autocorrelation - lag 9 / weighted by covalent radiusAuto correlation 3D descriptor1.48450292875693
PaDEL3DTDB9s3D topological distance based autocorrelation - lag 9 / weighted by I-stateAuto correlation 3D descriptor13.2950787182569
PaDEL3DTDB9u3D topological distance based autocorrelation - lag 9 / unweightedAuto correlation 3D descriptor9.79829269531874
PaDEL3DTDB9v3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumesAuto correlation 3D descriptor597.083819377729
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor13.6598542553018
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor409.817423718594
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor13.8718905098067
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor25.9135619479715
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor32.7914025065491
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor56.4590644711294
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor69.3975054033356
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor66.6426179011721
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor53.5784799498932
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor11.5131835740546
PaDEL2DtopoDiameterTopological diameterTopological descriptor8
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor4
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor1
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor12.8051635259809
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor45
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor3.8286413964891
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor13.7092662668011
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor7.67136092319064
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor13.7114008750773
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor12.4156760502312
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor70.5709025276247
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 descriptor164.2203203336
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor4.16992500144231
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor33.9569429322783
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor1.66533453693773e-16
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor1.66533453693773e-16
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.66533453693773e-16
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.66533453693773e-16
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor1.66533453693773e-16
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor1.66533453693773e-16
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.22044604925031e-16
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor1.66533453693773e-16
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.66533453693773e-16
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor1.85037170770859e-17
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor1.85037170770859e-17
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.85037170770859e-17
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.85037170770859e-17
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor1.85037170770859e-17
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor1.85037170770859e-17
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.46716227694479e-17
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor1.85037170770859e-17
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.85037170770859e-17
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-32.698201915412
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-32.698201915412
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-32.698201915412
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-32.698201915412
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-32.698201915412
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-32.698201915412
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-32.4392880502054
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-32.698201915412
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-32.698201915412
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor36.0677528548417
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor16.6907793525814
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor26.2134255293796
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor6.94974746830583
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor4.41421356237309
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor2.76776695296637
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor1.70710678118655
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor1.03033008588991
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor0.603553390593274
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor0.338388347648318
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor0.176776695296637
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor2000019.32894323
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor2000019.32894323
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2000019.32894323
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2000019.32894323
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor2000019.32894323
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor2000019.32894323
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2000019.03681977
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor2000019.32894323
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2000019.32894323
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor222224.369882581
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor222224.369882581
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor222224.369882581
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor222224.369882581
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor222224.369882581
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor222224.369882581
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor222224.337424418
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor222224.369882581
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor222224.369882581
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor13.0578006626542
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor13.0578006626542
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor13.0578006626542
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor13.0578006626542
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor13.0578006626542
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor13.0578006626542
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor13.0578005311999
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor13.0578006626542
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor13.0578006626542
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor34.1426009457902
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor9.97257794784581
RDKit2DVSA_EState8VSA EState Descriptor 8MOE-type descriptor4.5274220521542
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor34.4629814285487
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor23.0756666640699
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor8.17112217319964
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-4.1352297451982
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-0.514664486276732
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor120
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor6
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor159.779198610146
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor80.8608267936202
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor3.98859285460046
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor16.8297675378341
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.86997417087046
PaDEL2DXLogPXLogPXLogP descriptor5.461
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor30
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor35.6833232078317
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor31.3757506710937
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor29.4255999628448
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor28.4435299951017
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor30.8232095307002
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor34.8170661491041
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DISCLAIMER

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