Acetyl tributyl citrate

ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.83954554838709
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor166.237057694266
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor80.1221387741938
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor1.22645920588493
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor5.3616711469534
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor181.585670344405
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.79530878688526
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor146.691834501125
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor80.0257487704918
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.56993584491803
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor3.0129781420765
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor227.648401766352
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.80555589285715
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor159.02559039955
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor58.9608525803571
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.18097318060292
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor3.16629464285714
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor164.289003458473
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.87954310489511
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor165.190431399614
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor50.0512375944057
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor1.03937047816544
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor2.95483682983683
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor145.153958680124
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.08328582857143
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor163.377053066423
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor62.9258384857143
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.0851459678919
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor3.77708333333334
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor160.167138545637
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.3815645034965
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor164.195894882886
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor68.1828052517482
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor1.09267681000052
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor5.20192307692308
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor164.689747236221
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.10064696598639
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor161.489643900912
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor64.112269292517
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.13538853152226
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor4.65929705215419
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor164.536816218338
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor8.08253570552147
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor163.449360767491
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor47.6830142699386
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.08576607635814
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor3.38803680981595
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor152.032778120176
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.87995874418604
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor163.418100910962
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor43.1744866976744
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.06419485114457
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor3.04312015503876
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor143.85147893258
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor0.0174623085745953
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.118318077003122
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor1.19850229040464
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor37.9802630572321
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor0.210689065409013
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor2.30387364146144
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor47.1633932954898
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.00968121245002406
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00196510608826198
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.286531517034438
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.943955935364495
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.0448755271193829
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.035186806159719
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-4.78183737423744
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.00213392402677593
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.025056751337892
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.179921390291755
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor3.7378841371804
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.0299745845122199
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.37051851963687
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-3.04906857103385
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.000787861053878108
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.00799951169745993
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.0834069327791038
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor2.5281127523777
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.0177093351609842
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.198355056104145
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor5.04884468880472
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.00289420682866518
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.00405554880332946
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.0428394331826225
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor5.8347275731827
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.00151884728201444
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.113944686008291
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor4.1985934835958
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.000151495209685293
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0250611921148562
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.100380957471554
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor3.19039488885415
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.0146985418888405
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.524261932641876
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor2.20808756870927
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.00485536517674605
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0270459361634347
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.0680427324054416
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor3.65865936936441
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.0123841479789661
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.663984110958521
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-1.04791716210851
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.00211364571497493
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0409167281014794
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.00724330112769614
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-10.8312765846415
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.00233262609579009
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-0.728482509680537
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-5.42560005709796
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.000527693423251877
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0286679929821165
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.0571690755393478
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-8.15722526203323
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.0122865312680323
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-0.481958527266228
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-5.62525572357961
PaDEL3DAeA total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor136.8132411897
PaDEL3DAiA total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor146.1522837078
PaDEL2DALogPGhose-Crippen LogKowALOGP descriptor-2.1091
PaDEL2DALogp2Square of AlogPALOGP descriptor4.44830281
PaDEL3DAmA total size index / weighted by relative massPaDEL WHIM descriptor87.9670335994
PaDEL2DAMRMolar refractivityALOGP descriptor91.2949
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight descriptor6.48750593625808
PaDEL3DApA total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor125.8261931219
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol descriptor64.2869619999999
PaDEL3DAsA total size index / weighted by relative I-statePaDEL WHIM descriptor139.418991318
PaDEL2DASP.0Average simple path, order 0PaDEL ChiPath descriptor0.76485724266274
PaDEL2DASP.1Average simple path, order 1PaDEL ChiPath descriptor0.492848027357985
PaDEL2DASP.2Average simple path, order 2PaDEL ChiPath descriptor0.332343286975415
PaDEL2DASP.3Average simple path, order 3PaDEL ChiPath descriptor0.200327208791933
PaDEL2DASP.4Average simple path, order 4PaDEL ChiPath descriptor0.130704684426652
PaDEL2DASP.5Average simple path, order 5PaDEL ChiPath descriptor0.0867678678521015
PaDEL2DASP.6Average simple path, order 6PaDEL ChiPath descriptor0.0625150377985054
PaDEL2DASP.7Average simple path, order 7PaDEL ChiPath descriptor0.0368515803204682
RDKit3DAsphericityMolecular asphericityGeometrical descriptor0.181113163585867
Pybel1DatomsNumber of atomsConstitutional descriptor62
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor486.051823999999
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor10306.6975770445
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor4967.57260400002
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor76.0404707648658
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor332.423611111111
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor11258.3115613531
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor475.513836000001
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor8948.2019045686
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor4881.570675
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor95.7660865399999
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor183.791666666667
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor13886.5525077474
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor874.22226
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor17810.8661247496
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor6603.615489
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor132.268996227527
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor354.625
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor18400.368387349
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1126.774664
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor23622.2316901449
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor7157.32697600001
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor148.629978377658
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor422.541666666667
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor20757.0160912578
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1131.660016
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor22872.7874292992
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor8809.617388
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor151.920435504866
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor528.791666666667
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor22423.3993963891
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1198.563724
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor23480.0129682527
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor9750.141151
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor156.252783830074
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor743.875
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor23550.6338547796
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor1190.795104
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor23738.9776534341
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor9424.503586
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor166.902114133772
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor684.916666666666
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor24186.9119840957
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor1317.45332
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor26642.2458051011
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor7772.331326
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor176.979870446376
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor552.25
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor24781.3428335887
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor1355.352904
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor28107.9133566855
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor7426.011712
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor183.041514396866
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor523.416666666667
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor24742.4543764038
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAuto correlation descriptor1.08266313162491
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAuto correlation descriptor7.33572077419355
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAuto correlation descriptor74.3071420050879
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAuto correlation descriptor2354.77630954839
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAuto correlation descriptor13.0627220553588
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAuto correlation descriptor142.84016577061
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAuto correlation descriptor2924.13038432037
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.590553959451468
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.119871471383981
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-17.4784225391007
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAuto correlation descriptor57.5813120572342
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-2.73740715428236
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-2.14639517574286
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-291.692079828484
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.238999490998904
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor2.8063561498439
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-20.1511957126766
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAuto correlation descriptor418.643023364205
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-3.35715346536863
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor41.4980741993295
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-341.495679955791
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.112664130704569
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-1.14393017273677
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor11.9271913874118
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAuto correlation descriptor361.520123590011
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor2.53243492802074
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-28.3647730228927
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor721.984790499075
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.405188956013125
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.567776832466124
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-5.99752064556716
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAuto correlation descriptor816.861860245579
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.212638619482022
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-15.9522560411608
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor587.803087703413
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0216638149849969
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor3.58375047242444
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor14.3544769184323
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAuto correlation descriptor456.226469106143
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor2.1018914901042
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor74.9694563677883
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor315.756522325426
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.71373868098167
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor3.9757526160249
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-10.0022816635999
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAuto correlation descriptor537.822927296569
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-1.82046975290801
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor97.6056643109026
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-154.043822829951
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.344524251540914
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-6.66942668054115
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor1.18065808381447
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAuto correlation descriptor-1765.49808329656
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.380218053613784
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-118.742649077928
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-884.372809306967
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.0907632687993228
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-4.93089479292404
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-9.83308099276782
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAuto correlation descriptor-1403.04274506972
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-2.11328337810155
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-82.8968666897912
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-967.543984455692
PaDEL3DAuA total size index / unweightedPaDEL WHIM descriptor143.2342642155
PaDEL3DAvA total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor112.6901408952
PaDEL2DAVP.0Average valence path, order 0PaDEL ChiPath descriptor0.626577175598676
PaDEL2DAVP.1Average valence path, order 1PaDEL ChiPath descriptor0.369950985807576
PaDEL2DAVP.2Average valence path, order 2PaDEL ChiPath descriptor0.199363860866663
PaDEL2DAVP.3Average valence path, order 3PaDEL ChiPath descriptor0.106217331213951
PaDEL2DAVP.4Average valence path, order 4PaDEL ChiPath descriptor0.0514906351500583
PaDEL2DAVP.5Average valence path, order 5PaDEL ChiPath descriptor0.0271912409379776
PaDEL2DAVP.6Average valence path, order 6PaDEL ChiPath descriptor0.0172185337652976
PaDEL2DAVP.7Average valence path, order 7PaDEL ChiPath descriptor0.0110390086426963
RDKit2DBalabanJBalaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).Topological descriptor5.40577461896311
PaDEL2DBCUTc.1hnlow highest partial charge weighted BCUTS BCUT descriptor0.295751299966403
PaDEL2DBCUTc.1lnhigh lowest partial charge weighted BCUTS BCUT descriptor-0.316519088838509
PaDEL2DBCUTp.1hnlow highest polarizability weighted BCUTS BCUT descriptor11.1075379947085
PaDEL2DBCUTp.1lnhigh lowest polarizability weighted BCUTS BCUT descriptor4.28253438399696
PaDEL2DBCUTw.1hnlow highest atom weighted BCUTS BCUT descriptor16.0019549041942
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 descriptor476.434154589536
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content descriptor0.229648910276124
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content descriptor0.388784185512589
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content descriptor0.62555021615056
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content descriptor0.681135703524928
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content descriptor0.688513809739831
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content descriptor0.710648128384538
Pybel1DbondsNumber of bondsConstitutional descriptor61
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol descriptor48.665038
PaDEL2DC1SP2Doubly bound carbon bound to one other carbon PaDEL Carbon Types descriptor4
PaDEL2DC1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types descriptor7
PaDEL2DC2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types descriptor8
PaDEL2DC3SP3Singly bound carbon bound to three other carbons PaDEL Carbon Types descriptor1
RDKit2DChi0From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor21.4160027945567
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 descriptor17.5441609167629
RDKit2DChi0vFrom equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor17.5441609167629
RDKit2DChi1From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor13.3068967386656
RDKit2DChi1nSimilar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor9.98867661680456
RDKit2DChi1vFrom equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor9.98867661680456
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 descriptor6.57900740859988
RDKit2DChi2vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor6.57900740859988
RDKit2DChi3nSimilar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor3.82382392370223
RDKit2DChi3vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor3.82382392370223
RDKit2DChi4nSimilar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).Connectivity descriptor2.26558794660256
RDKit2DChi4vFrom equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)Connectivity descriptor2.26558794660256
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content descriptor4.57116610484288
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content descriptor3.61279494534138
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content descriptor2.18690282320875
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content descriptor1.85214657317385
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content descriptor1.80771290378412
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content descriptor1.67441189561492
PaDEL2DCrippenLogPCrippen's LogPCrippen descriptor4.03396
PaDEL2DCrippenMRCrippen's molar refractivityCrippen descriptor114.304
Pybel1DdbondsNumber of double bondsConstitutional descriptor4
PaDEL3DDeD total accessibility index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor1.2515978707
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 descriptor54.5609740572078
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 descriptor54.5609740572078
PaDEL3DDiD total accessibility index / weighted by relative first ionization potentialPaDEL WHIM descriptor1.3395186884
PaDEL3DDmD total accessibility index / weighted by relative massPaDEL WHIM descriptor0.7971225212
PaDEL3DDpD total accessibility index / weighted by relative polarizabilitiesPaDEL WHIM descriptor1.1452458822
PaDEL3DDPSA.1Difference of PPSA-1 and PNSA-1CPSA descriptor498.8971606927
PaDEL3DDPSA.2Difference of FPSA-2 and PNSA-2CPSA descriptor2114.9210184049
PaDEL3DDPSA.3Difference of PPSA-3 and PNSA-3CPSA descriptor58.4426401711
PaDEL3DDsD total accessibility index / weighted by relative I-statePaDEL WHIM descriptor1.2731409406
PaDEL3DDuD total accessibility index / unweightedPaDEL WHIM descriptor1.3115091952
PaDEL3DDvD total accessibility index / weighted by relative van der Waals volumesPaDEL WHIM descriptor1.0212224228
PaDEL3DE1e1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.4622288731
PaDEL3DE1i1st component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.5058393529
PaDEL3DE1m1st component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.2610889636
PaDEL3DE1p1st component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.4459892975
PaDEL3DE1s1st component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.4694161262
PaDEL3DE1u1st component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.4983228086
PaDEL3DE1v1st component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.3811976277
PaDEL3DE2e2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.3348017097
PaDEL3DE2i2nd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.3479894168
PaDEL3DE2m2nd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.2648624423
PaDEL3DE2p2nd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.2950230372
PaDEL3DE2s2nd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.3444237679
PaDEL3DE2u2nd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.3396320618
PaDEL3DE2v2nd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.280443541
PaDEL3DE3e3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.4545672879
PaDEL3DE3i3rd component accessibility directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.4856899187
PaDEL3DE3m3rd component accessibility directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.2711711153
PaDEL3DE3p3rd component accessibility directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.4042335475
PaDEL3DE3s3rd component accessibility directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.4593010465
PaDEL3DE3u3rd component accessibility directional WHIM index / unweightedPaDEL WHIM descriptor0.4735543247
PaDEL3DE3v3rd component accessibility directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.3595812542
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index descriptor539
RDKit3DEccentricityMolecular eccentricityGeometrical descriptor0.890609617372303
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix descriptor162.666574416731
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix descriptor162.666574416731
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor143.545668528013
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor148.288535897931
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by massBarysz Matrix descriptor143.497214744595
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor228.290032374832
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor142.876505959359
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor184.567970936352
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor143.451047632143
RDKit2DEState_VSA1MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor42.3199152086431
RDKit2DEState_VSA10MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor19.1781487362873
RDKit2DEState_VSA2MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor19.8206458935388
RDKit2DEState_VSA3MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor19.262464868778
RDKit2DEState_VSA4MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor26.1862020684687
RDKit2DEState_VSA7MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor20.7712115990719
RDKit2DEState_VSA9MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).MOE-type descriptor18.9474518152002
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom descriptor12.66664
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom descriptor0.45238
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom descriptor22.5
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom descriptor6
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom descriptor16.5
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.80357
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.21429
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom descriptor0.58929
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom descriptor0.04762
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom descriptor-10.5
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom descriptor-0.375
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom descriptor0.14934
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom descriptor-0.14934
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom descriptor0.22206
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom descriptor0.57957
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom descriptor0.91905
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom descriptor0.43023
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom descriptor0.57957
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom descriptor0.91905
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom descriptor33.87468
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom descriptor0.60713
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom descriptor0.60713
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom descriptor21.10616
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom descriptor4.17531
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom descriptor9.13156
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom descriptor54.98084
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom descriptor13.30687
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom descriptor1.20981
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom descriptor0.02168
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom descriptor0.02168
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom descriptor0.75379
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom descriptor0.14912
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom descriptor0.32613
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom descriptor0.49223
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom descriptor0.26316
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom descriptor0.03947
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom descriptor0.1579
RDKit2DExactMolWtThe molecule's exact molecular weight.Molecular property descriptor402.225368048
PaDEL3DFNSA.1PNSA-1 / total molecular surface areaCPSA descriptor0.176026223
PaDEL3DFNSA.2PNSA-2 / total molecular surface areaCPSA descriptor-0.483504306
PaDEL3DFNSA.3PNSA-3 / total molecular surface areaCPSA descriptor-0.0406403799
RDKit2DFpDensityMorgan1Morgan fingerprint densityTopological descriptor0.678571428571429
RDKit2DFpDensityMorgan2Morgan fingerprint densityTopological descriptor1.07142857142857
RDKit2DFpDensityMorgan3Morgan fingerprint densityTopological descriptor1.42857142857143
PaDEL3DFPSA.1PPSA-1 / total molecular surface areaCPSA descriptor0.823973777
PaDEL3DFPSA.2PPSA-2 / total molecular surface areaCPSA descriptor2.2632699967
PaDEL3DFPSA.3PPSA-3 / total molecular surface areaCPSA descriptor0.0352625691
RDKit1Dfr_C_ONumber of carbonyl OConstitutional descriptor4
RDKit1Dfr_C_O_noCOONumber of carbonyl O, excluding COOHConstitutional descriptor4
RDKit1Dfr_esterNumber of estersConstitutional descriptor4
RDKit1Dfr_etherNumber of ether oxygensConstitutional descriptor4
RDKit1Dfr_unbrch_alkaneNumber of unbranched alkanes of at least 4 membersConstitutional descriptor3
RDKit1DFractionCSP3The fraction of C atoms that are SP3 hybridized.Constitutional descriptor0.8
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity descriptor27.08
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor1.60376036484216
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.729302022893333
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor1.69958664363629
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.914544200341909
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor1.65583840418312
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor0.570567806053115
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor1.37950691168534
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.960129174988422
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.723719515659717
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor1.28698439703613
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.881727434959471
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor1.27123915046749
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.500939956854191
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor1.13983746898404
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor1.30785208640483
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.22279635954775
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.914649111101078
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.962607616134189
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.890039036543814
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor1.00946526845606
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.86205023724931
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor1.69396171500571
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.28711929386314
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor1.06435901678669
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.921569914594039
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor1.01263473158925
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor1.3461842855653
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.890392862090996
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor1.65158899482745
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.41072852852203
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.930610801928991
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAuto correlation descriptor1.06582414815958
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.903833307624802
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor1.47506921175622
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.894996238677925
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor1.17587705855776
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.05415294527947
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor1.13450690278938
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.969751386862444
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor1.11181115702261
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor1.09983523440891
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor1.03159174547522
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor1.48568068092154
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.70700440743371
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor1.02293854765523
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAuto correlation descriptor1.36507346928304
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor1.01337076038577
PaDEL2DGATS7sGeary autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor1.77476593549018
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor1.08670829440326
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor1.19842582487673
PaDEL2DGATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor1.38480828533083
PaDEL2DGATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor1.07355497921616
PaDEL2DGATS8mGeary autocorrelation - lag 8 / weighted by massAuto correlation descriptor1.23911329802715
PaDEL2DGATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor1.07109184941067
PaDEL2DGATS8sGeary autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor1.36003456686318
PaDEL2DGATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor1.11014314532487
PaDEL3DgeomDiameterGeometrical diameterPaDEL Petitjean Shape Index descriptor14.7696238388
PaDEL3DgeomRadiusGeometrical radius (minimum geometric eccentricity)PaDEL Petitjean Shape Index descriptor8.199094547
PaDEL3DgeomShapePetitjean geometric shape index PaDEL Petitjean Shape Index descriptor0.8013725484
PaDEL2DGGI1Topological charge index of order 1Topological Charge descriptor6.5
PaDEL2DGGI10Topological charge index of order 10Topological Charge descriptor0.0495867768595041
PaDEL2DGGI2Topological charge index of order 2Topological Charge descriptor2.66666666666667
PaDEL2DGGI3Topological charge index of order 3Topological Charge descriptor2.25
PaDEL2DGGI4Topological charge index of order 4Topological Charge descriptor1.68
PaDEL2DGGI5Topological charge index of order 5Topological Charge descriptor1.27777777777778
PaDEL2DGGI6Topological charge index of order 6Topological Charge descriptor0.612244897959184
PaDEL2DGGI7Topological charge index of order 7Topological Charge descriptor0.46875
PaDEL2DGGI8Topological charge index of order 8Topological Charge descriptor0.37037037037037
PaDEL2DGGI9Topological charge index of order 9Topological Charge descriptor0.18
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type descriptor12.6914303036029
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type descriptor-2.09110048185941
PaDEL3DGRAV.1Gravitational index of heavy atoms Gravitational Index descriptor2223.7069275069
PaDEL3DGRAV.2Square root of gravitational index of heavy atoms Gravitational Index descriptor47.1561971273
PaDEL3DGRAV.3Cube root of gravitational index of heavy atoms Gravitational Index descriptor13.0524643692
PaDEL3DGRAV.4Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor5512.2306151164
PaDEL3DGRAV.5Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor74.2443978703
PaDEL3DGRAV.6Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index descriptor17.6648163328
PaDEL3DGRAVH.1Gravitational index - hydrogens included Gravitational Index descriptor2563.6140649515
PaDEL3DGRAVH.2Square root of hydrogen-included gravitational index Gravitational Index descriptor50.6321445818
PaDEL3DGRAVH.3Cube root of hydrogen-included gravitational index Gravitational Index descriptor13.6862420091
RDKit2DHallKierAlphaThe Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).Topological descriptor-2.12
Pybel1DHBA1Number of Hydrogen Bond Acceptors 1 (JoelLib)Constitutional descriptor42
Pybel1DHBA2Number of Hydrogen Bond Acceptors 2 (JoelLib)Constitutional descriptor8
RDKit1DHeavyAtomCountNumber of heavy atoms of a molecule.Constitutional descriptor28
RDKit1DHeavyAtomMolWtThe average molecular weight of the molecule ignoring hydrogensConstitutional descriptor368.212
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type descriptor1.00520833333333
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type descriptor-0.140638070042832
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio descriptor0.8
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content descriptor1.38303020554399
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content descriptor2.3414013650455
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content descriptor3.76729348717813
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content descriptor4.10204973721302
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content descriptor4.14648340660275
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content descriptor4.27978441477195
RDKit3DInertialShapeFactorInertial shape factorGeometrical descriptor0.000378702348129
RDKit2DIpcthe information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.Topological descriptor660196.090802435
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge descriptor0.240740740740741
PaDEL2DJGI10Mean topological charge index of order 10Topological Charge descriptor0.00260983036102653
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge descriptor0.0808080808080808
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge descriptor0.0625
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge descriptor0.0381818181818182
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge descriptor0.0271867612293144
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge descriptor0.0133096716947649
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge descriptor0.0123355263157895
PaDEL2DJGI8Mean topological charge index of order 8Topological Charge descriptor0.0102880658436214
PaDEL2DJGI9Mean topological charge index of order 9Topological Charge descriptor0.006
PaDEL2DJGTGlobal topological charge indexTopological Charge descriptor0.505750033475684
RDKit2DKappa1Hall-Kier Kappa1 valueTopological descriptor25.88
RDKit2DKappa2Hall-Kier Kappa2 valueTopological descriptor14.8786811726489
RDKit2DKappa3Hall-Kier Kappa2 valueTopological descriptor10.8907944004048
PaDEL3DKeK global shape index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.4549707221
PaDEL3DKiK global shape index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.4633435805
PaDEL2DKier1First kappa shape index KappaShape Indices descriptor28
PaDEL2DKier2Second kappa shape index KappaShape Indices descriptor16.7603305785124
PaDEL2DKier3Third kappa (κ) shape index KappaShape Indices descriptor13.0401234567901
PaDEL3DKmK global shape index / weighted by relative massPaDEL WHIM descriptor0.4051679037
PaDEL3DKpK global shape index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.4703957917
PaDEL3DKsK global shape index / weighted by relative I-statePaDEL WHIM descriptor0.4536772226
PaDEL3DKuK global shape index / unweightedPaDEL WHIM descriptor0.4649565129
PaDEL3DKvK global shape index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.4540730801
PaDEL3DL1e1st component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor14.5455836824
PaDEL3DL1i1st component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor15.2369498475
PaDEL3DL1m1st component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor10.7882922723
PaDEL3DL1p1st component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor14.301131847
PaDEL3DL1s1st component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor14.6546109529
PaDEL3DL1u1st component size directional WHIM index / unweightedPaDEL WHIM descriptor15.1235462589
PaDEL3DL1v1st component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor13.1847439925
PaDEL3DL2e2nd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor5.231163877
PaDEL3DL2i2nd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor5.3365265402
PaDEL3DL2m2nd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor4.5851372408
PaDEL3DL2p2nd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor4.9142589612
PaDEL3DL2s2nd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor5.3047709031
PaDEL3DL2u2nd component size directional WHIM index / unweightedPaDEL WHIM descriptor5.2724511977
PaDEL3DL2v2nd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor4.7773327471
PaDEL3DL3e3rd component size directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor3.0704193942
PaDEL3DL3i3rd component size directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor3.1516256773
PaDEL3DL3m3rd component size directional WHIM index / weighted by relative massPaDEL WHIM descriptor2.5044010449
PaDEL3DL3p3rd component size directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor2.8907415072
PaDEL3DL3s3rd component size directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor3.090257904
PaDEL3DL3u3rd component size directional WHIM index / unweightedPaDEL WHIM descriptor3.1131649611
PaDEL3DL3v3rd component size directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor2.7670648766
RDKit2DLabuteASALabute's Approximate Surface Area (ASA from MOE)MOE-type descriptor166.773420519568
PaDEL2DLipinskiFailuresNumber failures of the Lipinski's Rule Of 5Rule Of Five descriptor1
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type descriptor4.65232833057365
PaDEL3DLOBMAXThe maximum L/B ratio Length Over Breadth descriptor1.7950503884
PaDEL3DLOBMINThe L/B ratio for the rotation that results in the minimum areaLength Over Breadth descriptor1.7950503884
Pybel2DlogPoctanol/water partition coefficientMolecular property descriptor3.0984
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor0.985806451612905
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAuto correlation descriptor-0.554406217749961
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0166086716251324
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation descriptor-0.239074651194616
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAuto correlation descriptor0.0248538545913191
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation descriptor-0.2129940964533
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAuto correlation descriptor-0.015272888897413
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation descriptor-0.101388747503346
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAuto correlation descriptor0.122201713345075
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.211774497799105
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation descriptor-0.150121857698753
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAuto correlation descriptor0.0984164888891849
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation descriptor-0.142269293634341
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAuto correlation descriptor0.160824149800956
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation descriptor-0.0646490499937253
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAuto correlation descriptor-0.0451178061888285
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.0676102240678646
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation descriptor0.0695926352806081
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAuto correlation descriptor0.0665638557734082
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation descriptor0.0840543628906646
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAuto correlation descriptor-0.086096326002636
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation descriptor0.107050072864192
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAuto correlation descriptor-0.165740217927186
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.0342766625865839
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation descriptor-0.035744139602903
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAuto correlation descriptor0.153625254369366
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation descriptor-0.00720895163242519
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAuto correlation descriptor-0.0494578712815219
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation descriptor0.0890222944157267
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAuto correlation descriptor0.0086755544971696
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.211812030330708
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation descriptor0.0837553321968731
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAuto correlation descriptor0.0840013899863352
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation descriptor0.0697641420560013
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAuto correlation descriptor0.227556721517641
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation descriptor0.0468178265901074
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAuto correlation descriptor0.278048297910037
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation descriptor0.228586677948807
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation descriptor-0.0567731350621522
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAuto correlation descriptor0.0963305431521424
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation descriptor-0.0587792629623401
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAuto correlation descriptor0.288203354128974
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation descriptor-0.0222188669831931
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAuto correlation descriptor-0.121040451550028
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.345819752466057
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation descriptor0.00604362727187666
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAuto correlation descriptor-0.285181715785379
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation descriptor-0.0110714150791914
PaDEL2DMATS7sMoran autocorrelation - lag 7 / weighted by I-stateAuto correlation descriptor-0.316198986164202
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation descriptor-0.115038373577263
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAuto correlation descriptor-0.0302189954436828
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation descriptor-0.242295967854177
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation descriptor-0.0477004307768541
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAuto correlation descriptor-0.21477537556128
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation descriptor-0.0583159417608136
PaDEL2DMATS8sMoran autocorrelation - lag 8 / weighted by I-stateAuto correlation descriptor-0.209194861468401
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation descriptor-0.119271649695264
RDKit2DMaxAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor12.6914303036029
RDKit2DMaxAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.465552134217502
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor3.34110048185941
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor3.34110048185941
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type descriptor12.6914303036029
PaDEL2DMAXDPMaximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor5.69143030360292
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule. Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type descriptor5.69143030360292
RDKit2DMaxEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor12.6914303036029
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor12.6914303036029
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.963263888888889
PaDEL2DmaxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.963263888888889
RDKit2DMaxPartialChargeReturns molecular charge descriptorsTopological descriptor0.351369007177085
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.93888657781954
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor0.824586010485354
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type descriptor5.17018203577727
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMcGowan Volume descriptor3.2242
PaDEL2DMDEC.11Molecular distance edge between all primary carbonsMDE descriptor0.528982992063679
PaDEL2DMDEC.12Molecular distance edge between all primary and secondary carbonsMDE descriptor6.87432937766535
PaDEL2DMDEC.13Molecular distance edge between all primary and tertiary carbonsMDE descriptor2.67477255596375
PaDEL2DMDEC.14Molecular distance edge between all primary and quaternary carbons MDE descriptor0.733994566574698
PaDEL2DMDEC.22Molecular distance edge between all secondary carbons MDE descriptor10.4591871092846
PaDEL2DMDEC.23Molecular distance edge between all secondary and tertiary carbonsMDE descriptor9.97088621315507
PaDEL2DMDEC.24Molecular distance edge between all secondary and quaternary carbons MDE descriptor3.1747506271687
PaDEL2DMDEC.33Molecular distance edge between all tertiary carbonsMDE descriptor1.73205080756888
PaDEL2DMDEC.34Molecular distance edge between all tertiary and quaternary carbons MDE descriptor2.37841423000544
PaDEL2DMDEO.11Molecular distance edge between all primary oxygens MDE descriptor1.09544511501033
PaDEL2DMDEO.12Molecular distance edge between all primary and secondary oxygens MDE descriptor4.08149216787883
PaDEL2DMDEO.22Molecular distance edge between all secondary oxygens MDE descriptor1.36540818203653
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type descriptor2.65773809523809
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional descriptor7.69265464554762
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content descriptor12.8945297918686
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content descriptor24.9104565600802
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content descriptor29.2594561940876
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content descriptor31.7131268148749
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content descriptor32.2463308475517
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content descriptor32.8690976087777
RDKit2DMinAbsEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor0.091381701211247
RDKit2DMinAbsPartialChargeReturns molecular charge descriptorsTopological descriptor0.351369007177085
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type descriptor11.6432675022488
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type descriptor-0.948117546401275
RDKit2DMinEStateIndexReturns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)Topological descriptor-2.09110048185941
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor5.08532769068754
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor0.34431236712622
PaDEL2DminHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor0.690725623582766
RDKit2DMinPartialChargeReturns molecular charge descriptorsTopological descriptor-0.465552134217502
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type descriptor1.0961363851096
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type descriptor-0.6070134952129
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type descriptor5.08532769068754
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type descriptor-2.09110048185941
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor-0.948117546401275
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFER descriptor0.003
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFER descriptor1.492
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFER descriptor1.479
PaDEL2DMLFER_EExcessive molar refractionMLFER descriptor0.179
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFER descriptor11.702
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFER descriptor1.772
PaDEL2DMLogPMannhold LogPMannhold LogP descriptor2.78
RDKit2DMolLogPWildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor3.0984
RDKit2DMolMRWildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)Molecular property descriptor101.332
RDKit2DMolWtThe average molecular weight of the moleculeMolecular property descriptor402.484
PaDEL3DMOMI.RRadius of gyration Moment Of Inertia descriptor8.3196315759
PaDEL3DMOMI.XMoment of inertia along X axis Moment Of Inertia descriptor6024.4301780718
PaDEL3DMOMI.XYX/Y Moment Of Inertia descriptor1.1298831072
PaDEL3DMOMI.XZX/Z Moment Of Inertia descriptor2.2253629876
PaDEL3DMOMI.YMoment of inertia along Y axis Moment Of Inertia descriptor5331.905698578
PaDEL3DMOMI.YZY/Z Moment Of Inertia descriptor1.9695515168
PaDEL3DMOMI.ZMoment of inertia along Z axis Moment Of Inertia descriptor2707.1674201645
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional descriptor0.603505524435002
PaDEL2DMPC10Molecular path count of order 10Path Count descriptor19
PaDEL2DMPC2Molecular path count of order 2Path Count descriptor33
PaDEL2DMPC3Molecular path count of order 3Path Count descriptor36
PaDEL2DMPC4Molecular path count of order 4Path Count descriptor44
PaDEL2DMPC5Molecular path count of order 5Path Count descriptor47
PaDEL2DMPC6Molecular path count of order 6Path Count descriptor46
PaDEL2DMPC7Molecular path count of order 7Path Count descriptor38
PaDEL2DMPC8Molecular path count of order 8Path Count descriptor36
PaDEL2DMPC9Molecular path count of order 9Path Count descriptor30
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor0.969765970904489
Pybel2DMRmolar refractivityMolecular property descriptor103.432
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor1.01191175434063
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor0.563378475801527
PaDEL2DMWMolecular weightPaDEL Weight descriptor402.225368048001
Pybel2DMWMolecular weightPaDEL Weight descriptor402.47916
PaDEL2DMWC10Molecular walk count of order 10WalkCount descriptor11.5140947810536
PaDEL2DMWC2Molecular walk count of order 2WalkCount descriptor4.79579054559674
PaDEL2DMWC3Molecular walk count of order 3WalkCount descriptor5.55682806169954
PaDEL2DMWC4Molecular walk count of order 4WalkCount descriptor6.39526159811545
PaDEL2DMWC5Molecular walk count of order 5WalkCount descriptor7.20414929203594
PaDEL2DMWC6Molecular walk count of order 6WalkCount descriptor8.06871619271478
PaDEL2DMWC7Molecular walk count of order 7WalkCount descriptor8.90204734562028
PaDEL2DMWC8Molecular walk count of order 8WalkCount descriptor9.780924360113
PaDEL2DMWC9Molecular walk count of order 9WalkCount descriptor10.6275275965384
PaDEL2DnAtomNumber of atomsAtom Count descriptor62
PaDEL2DnAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain descriptor5
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain descriptor28
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System descriptor3
PaDEL2DnBondsNumber of bondsPaDEL Bond Count descriptor27
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count descriptor61
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count descriptor4
PaDEL2DnBondsD2Total number of double bondsPaDEL Bond Count descriptor4
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count descriptor4
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count descriptor57
PaDEL2DnBondsS2Total number of single bondsPaDEL Bond Count descriptor57
PaDEL2DnBondsS3Total number of single bondsPaDEL Bond Count descriptor23
PaDEL2DnCNumber of carbon atomsAtom Count descriptor20
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type descriptor4
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type descriptor4
PaDEL2DnHNumber of hydrogen atomsAtom Count descriptor34
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor8
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count descriptor8
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor8
PaDEL2DnHBAcc2Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor8
PaDEL2DnHBAcc3Number of hydrogen bond acceptorsPaDEL HBond Acceptor Count descriptor8
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type descriptor14
PaDEL2DnHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor3
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count descriptor28
PaDEL2DnONumber of oxygen atomsAtom Count descriptor8
RDKit1DNOCountNumber of Nitrogens and OxygensConstitutional descriptor8
RDKit3DNPR1Normalized principal moments ratio 1Geometrical descriptor0.454768632871661
RDKit3DNPR2Normalized principal moments ratio 2Geometrical descriptor0.885731853199789
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor19
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor23
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type descriptor4
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor11
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type descriptor4
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type descriptor1
RDKit1DNumHAcceptorsNumber of Hydrogen Bond AcceptorsConstitutional descriptor8
RDKit1DNumHeteroatomsNumber of HeteroatomsConstitutional descriptor8
RDKit1DNumRotatableBondsNumber of Rotatable BondsConstitutional descriptor15
RDKit1DNumValenceElectronsThe number of valence electrons the molecule hasConstitutional descriptor162
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type descriptor4
PaDEL3DP1e1st component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.6366471481
PaDEL3DP1i1st component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.6422290537
PaDEL3DP1m1st component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.6034452691
PaDEL3DP1p1st component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.6469305278
PaDEL3DP1s1st component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.6357848151
PaDEL3DP1u1st component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.6433043419
PaDEL3DP1v1st component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.63604872
PaDEL3DP2e2nd component shape directional WHIM index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor0.2289633497
PaDEL3DP2i2nd component shape directional WHIM index / weighted by relative first ionization potentialPaDEL WHIM descriptor0.2249316579
PaDEL3DP2m2nd component shape directional WHIM index / weighted by relative massPaDEL WHIM descriptor0.2564705615
PaDEL3DP2p2nd component shape directional WHIM index / weighted by relative polarizabilitiesPaDEL WHIM descriptor0.2223029742
PaDEL3DP2s2nd component shape directional WHIM index / weighted by relative I-statePaDEL WHIM descriptor0.2301455015
PaDEL3DP2u2nd component shape directional WHIM index / unweightedPaDEL WHIM descriptor0.2242721839
PaDEL3DP2v2nd component shape directional WHIM index / weighted by relative van der Waals volumesPaDEL WHIM descriptor0.2304645718
RDKit3DPBFPlane of Best FitGeometrical descriptor1.29509240948287
RDKit2DPEOE_VSA1MOE Charge VSA Descriptor 1MOE-type descriptor18.9474518152002
RDKit2DPEOE_VSA12MOE Charge VSA Descriptor 12MOE-type descriptor5.60105081098369
RDKit2DPEOE_VSA14MOE Charge VSA Descriptor 14MOE-type descriptor23.8772211518074
RDKit2DPEOE_VSA2MOE Charge VSA Descriptor 2MOE-type descriptor14.3836115522155
RDKit2DPEOE_VSA3MOE Charge VSA Descriptor 3MOE-type descriptor4.79453718407182
RDKit2DPEOE_VSA6MOE Charge VSA Descriptor 6MOE-type descriptor40.0336764678499
RDKit2DPEOE_VSA7MOE Charge VSA Descriptor 7MOE-type descriptor19.262464868778
RDKit2DPEOE_VSA8MOE Charge VSA Descriptor 8MOE-type descriptor6.92373719969062
RDKit2DPEOE_VSA9MOE Charge VSA Descriptor 9MOE-type descriptor32.6622891393908
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number descriptor0.5
PaDEL2DpiPC1Conventional bond order ID number of order 1Path Count descriptor3.46573590279973
PaDEL2DpiPC10Conventional bond order ID number of order 10Path Count descriptor3.17805383034795
PaDEL2DpiPC2Conventional bond order ID number of order 2Path Count descriptor3.73766961828337
PaDEL2DpiPC3Conventional bond order ID number of order 3Path Count descriptor3.8286413964891
PaDEL2DpiPC4Conventional bond order ID number of order 4Path Count descriptor4.0943445622221
PaDEL2DpiPC5Conventional bond order ID number of order 5Path Count descriptor4.27666611901606
PaDEL2DpiPC6Conventional bond order ID number of order 6Path Count descriptor4.24849524204936
PaDEL2DpiPC7Conventional bond order ID number of order 7Path Count descriptor3.87120101090789
PaDEL2DpiPC8Conventional bond order ID number of order 8Path Count descriptor3.8286413964891
PaDEL2DpiPC9Conventional bond order ID number of order 9Path Count descriptor3.68887945411394
RDKit3DPMI1First Principal moment of InertiaGeometrical descriptor2338.86020928168
RDKit3DPMI2Second Principal moment of InertiaGeometrical descriptor4555.28996021793
RDKit3DPMI3Third Principal moment of InertiaGeometrical descriptor5142.96730298399
PaDEL3DPNSA.1Partial negative surface area -- sum of surface area on negative parts of moleculeCPSA descriptor135.5340912061
PaDEL3DPNSA.2Partial negative surface area * total negative charge on the moleculeCPSA descriptor-372.2815588638
PaDEL3DPNSA.3Charge weighted partial negative surface areaCPSA descriptor-31.2916840527
PaDEL3DPPSA.1Partial positive surface area -- sum of surface area on positive parts of moleculeCPSA descriptor634.4312518988
PaDEL3DPPSA.2Partial positive surface area * total positive charge on the molecule CPSA descriptor1742.6394595411
PaDEL3DPPSA.3Charge weighted partial positive surface areaCPSA descriptor27.1509561184
RDKit2DqedQuantitative estimation of drug-likenessTopological descriptor0.233694277776013
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count descriptor1.296875
RDKit3DRadiusOfGyrationRadius of gyrationGeometrical descriptor4.04293987393424
PaDEL3DRDF100eRadial distribution function - 100 / weighted by relative Sanderson electronegativitiesRDF descriptor19.6133315948
PaDEL3DRDF100iRadial distribution function - 100 / weighted by relative first ionization potentialRDF descriptor25.6477199023
PaDEL3DRDF100mRadial distribution function - 100 / weighted by relative massRDF descriptor3.8650089322
PaDEL3DRDF100pRadial distribution function - 100 / weighted by relative polarizabilitiesRDF descriptor7.4169812904
PaDEL3DRDF100sRadial distribution function - 100 / weighted by relative I-stateRDF descriptor19.2369003333
PaDEL3DRDF100uRadial distribution function - 100 / unweightedRDF descriptor19.9789982614
PaDEL3DRDF100vRadial distribution function - 100 / weighted by relative van der Waals volumesRDF descriptor5.8451618217
PaDEL3DRDF105eRadial distribution function - 105 / weighted by relative Sanderson electronegativitiesRDF descriptor15.6618974726
PaDEL3DRDF105iRadial distribution function - 105 / weighted by relative first ionization potentialRDF descriptor21.3663964997
PaDEL3DRDF105mRadial distribution function - 105 / weighted by relative massRDF descriptor3.4066126523
PaDEL3DRDF105pRadial distribution function - 105 / weighted by relative polarizabilitiesRDF descriptor5.1841210507
PaDEL3DRDF105sRadial distribution function - 105 / weighted by relative I-stateRDF descriptor16.5819163841
PaDEL3DRDF105uRadial distribution function - 105 / unweightedRDF descriptor16.0866585347
PaDEL3DRDF105vRadial distribution function - 105 / weighted by relative van der Waals volumesRDF descriptor4.1789506605
PaDEL3DRDF10eRadial distribution function - 010 / weighted by relative Sanderson electronegativitiesRDF descriptor12.9052219412
PaDEL3DRDF10iRadial distribution function - 010 / weighted by relative first ionization potentialRDF descriptor16.4978455536
PaDEL3DRDF10mRadial distribution function - 010 / weighted by relative massRDF descriptor1.1794808835
PaDEL3DRDF10pRadial distribution function - 010 / weighted by relative polarizabilitiesRDF descriptor5.4567209563
PaDEL3DRDF10sRadial distribution function - 010 / weighted by relative I-stateRDF descriptor8.8414390632
PaDEL3DRDF10uRadial distribution function - 010 / unweightedRDF descriptor13.6611354647
PaDEL3DRDF10vRadial distribution function - 010 / weighted by relative van der Waals volumesRDF descriptor3.7127266032
PaDEL3DRDF110eRadial distribution function - 110 / weighted by relative Sanderson electronegativitiesRDF descriptor21.0910826939
PaDEL3DRDF110iRadial distribution function - 110 / weighted by relative first ionization potentialRDF descriptor31.1250250777
PaDEL3DRDF110mRadial distribution function - 110 / weighted by relative massRDF descriptor2.1371839505
PaDEL3DRDF110pRadial distribution function - 110 / weighted by relative polarizabilitiesRDF descriptor6.4818609202
PaDEL3DRDF110sRadial distribution function - 110 / weighted by relative I-stateRDF descriptor12.3277988334
PaDEL3DRDF110uRadial distribution function - 110 / unweightedRDF descriptor22.9446081996
PaDEL3DRDF110vRadial distribution function - 110 / weighted by relative van der Waals volumesRDF descriptor4.3799247284
PaDEL3DRDF115eRadial distribution function - 115 / weighted by relative Sanderson electronegativitiesRDF descriptor11.5318340039
PaDEL3DRDF115iRadial distribution function - 115 / weighted by relative first ionization potentialRDF descriptor16.0213576113
PaDEL3DRDF115mRadial distribution function - 115 / weighted by relative massRDF descriptor2.0588883933
PaDEL3DRDF115pRadial distribution function - 115 / weighted by relative polarizabilitiesRDF descriptor4.52045246
PaDEL3DRDF115sRadial distribution function - 115 / weighted by relative I-stateRDF descriptor7.7054764247
PaDEL3DRDF115uRadial distribution function - 115 / unweightedRDF descriptor12.356841918
PaDEL3DRDF115vRadial distribution function - 115 / weighted by relative van der Waals volumesRDF descriptor3.39513674
PaDEL3DRDF120eRadial distribution function - 120 / weighted by relative Sanderson electronegativitiesRDF descriptor3.4206536839
PaDEL3DRDF120iRadial distribution function - 120 / weighted by relative first ionization potentialRDF descriptor5.56156143
PaDEL3DRDF120mRadial distribution function - 120 / weighted by relative massRDF descriptor0.0355476856
PaDEL3DRDF120pRadial distribution function - 120 / weighted by relative polarizabilitiesRDF descriptor0.6376881907
PaDEL3DRDF120sRadial distribution function - 120 / weighted by relative I-stateRDF descriptor1.4800507453
PaDEL3DRDF120uRadial distribution function - 120 / unweightedRDF descriptor3.8325840959
PaDEL3DRDF120vRadial distribution function - 120 / weighted by relative van der Waals volumesRDF descriptor0.3032680695
PaDEL3DRDF125eRadial distribution function - 125 / weighted by relative Sanderson electronegativitiesRDF descriptor8.2700158113
PaDEL3DRDF125iRadial distribution function - 125 / weighted by relative first ionization potentialRDF descriptor12.1096882548
PaDEL3DRDF125mRadial distribution function - 125 / weighted by relative massRDF descriptor0.9035540033
PaDEL3DRDF125pRadial distribution function - 125 / weighted by relative polarizabilitiesRDF descriptor2.6886928537
PaDEL3DRDF125sRadial distribution function - 125 / weighted by relative I-stateRDF descriptor4.6474028104
PaDEL3DRDF125uRadial distribution function - 125 / unweightedRDF descriptor9.0244131313
PaDEL3DRDF125vRadial distribution function - 125 / weighted by relative van der Waals volumesRDF descriptor1.8340372434
PaDEL3DRDF130eRadial distribution function - 130 / weighted by relative Sanderson electronegativitiesRDF descriptor5.0088983714
PaDEL3DRDF130iRadial distribution function - 130 / weighted by relative first ionization potentialRDF descriptor7.3047440853
PaDEL3DRDF130mRadial distribution function - 130 / weighted by relative massRDF descriptor0.4147619313
PaDEL3DRDF130pRadial distribution function - 130 / weighted by relative polarizabilitiesRDF descriptor1.5853275295
PaDEL3DRDF130sRadial distribution function - 130 / weighted by relative I-stateRDF descriptor3.1736923029
PaDEL3DRDF130uRadial distribution function - 130 / unweightedRDF descriptor5.4622570586
PaDEL3DRDF130vRadial distribution function - 130 / weighted by relative van der Waals volumesRDF descriptor1.0370130711
PaDEL3DRDF135eRadial distribution function - 135 / weighted by relative Sanderson electronegativitiesRDF descriptor1.5846146901
PaDEL3DRDF135iRadial distribution function - 135 / weighted by relative first ionization potentialRDF descriptor2.5917695677
PaDEL3DRDF135mRadial distribution function - 135 / weighted by relative massRDF descriptor0.0129818171
PaDEL3DRDF135pRadial distribution function - 135 / weighted by relative polarizabilitiesRDF descriptor0.284906131
PaDEL3DRDF135sRadial distribution function - 135 / weighted by relative I-stateRDF descriptor0.6786844764
PaDEL3DRDF135uRadial distribution function - 135 / unweightedRDF descriptor1.7781495282
PaDEL3DRDF135vRadial distribution function - 135 / weighted by relative van der Waals volumesRDF descriptor0.1316832285
PaDEL3DRDF140eRadial distribution function - 140 / weighted by relative Sanderson electronegativitiesRDF descriptor2.5002411011
PaDEL3DRDF140iRadial distribution function - 140 / weighted by relative first ionization potentialRDF descriptor3.9099205106
PaDEL3DRDF140mRadial distribution function - 140 / weighted by relative massRDF descriptor0.0611447193
PaDEL3DRDF140pRadial distribution function - 140 / weighted by relative polarizabilitiesRDF descriptor0.5720474943
PaDEL3DRDF140sRadial distribution function - 140 / weighted by relative I-stateRDF descriptor1.2619254014
PaDEL3DRDF140uRadial distribution function - 140 / unweightedRDF descriptor2.7740090412
PaDEL3DRDF140vRadial distribution function - 140 / weighted by relative van der Waals volumesRDF descriptor0.3104933758
PaDEL3DRDF145eRadial distribution function - 145 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0006204299
PaDEL3DRDF145iRadial distribution function - 145 / weighted by relative first ionization potentialRDF descriptor0.0010155522
PaDEL3DRDF145mRadial distribution function - 145 / weighted by relative massRDF descriptor4.90440748707285e-06
PaDEL3DRDF145pRadial distribution function - 145 / weighted by relative polarizabilitiesRDF descriptor0.0001110128
PaDEL3DRDF145sRadial distribution function - 145 / weighted by relative I-stateRDF descriptor0.0002650618
PaDEL3DRDF145uRadial distribution function - 145 / unweightedRDF descriptor0.000696344
PaDEL3DRDF145vRadial distribution function - 145 / weighted by relative van der Waals volumesRDF descriptor5.11077073315773e-05
PaDEL3DRDF150eRadial distribution function - 150 / weighted by relative Sanderson electronegativitiesRDF descriptor0.0044149948
PaDEL3DRDF150iRadial distribution function - 150 / weighted by relative first ionization potentialRDF descriptor0.0072266948
PaDEL3DRDF150mRadial distribution function - 150 / weighted by relative massRDF descriptor3.48998851977491e-05
PaDEL3DRDF150pRadial distribution function - 150 / weighted by relative polarizabilitiesRDF descriptor0.0007899696
PaDEL3DRDF150sRadial distribution function - 150 / weighted by relative I-stateRDF descriptor0.0018861861
PaDEL3DRDF150uRadial distribution function - 150 / unweightedRDF descriptor0.0049552009
PaDEL3DRDF150vRadial distribution function - 150 / weighted by relative van der Waals volumesRDF descriptor0.0003636837
PaDEL3DRDF155eRadial distribution function - 155 / weighted by relative Sanderson electronegativitiesRDF descriptor6.05980420985985e-24
PaDEL3DRDF155iRadial distribution function - 155 / weighted by relative first ionization potentialRDF descriptor9.91900505878613e-24
PaDEL3DRDF155mRadial distribution function - 155 / weighted by relative massRDF descriptor4.79018618797608e-26
PaDEL3DRDF155pRadial distribution function - 155 / weighted by relative polarizabilitiesRDF descriptor1.08427335494676e-24
PaDEL3DRDF155sRadial distribution function - 155 / weighted by relative I-stateRDF descriptor2.58888610552017e-24
PaDEL3DRDF155uRadial distribution function - 155 / unweightedRDF descriptor6.80126448564963e-24
PaDEL3DRDF155vRadial distribution function - 155 / weighted by relative van der Waals volumesRDF descriptor4.99174333316746e-25
PaDEL3DRDF15eRadial distribution function - 015 / weighted by relative Sanderson electronegativitiesRDF descriptor18.510983722
PaDEL3DRDF15iRadial distribution function - 015 / weighted by relative first ionization potentialRDF descriptor18.1013683901
PaDEL3DRDF15mRadial distribution function - 015 / weighted by relative massRDF descriptor18.501052139
PaDEL3DRDF15pRadial distribution function - 015 / weighted by relative polarizabilitiesRDF descriptor15.56058293
PaDEL3DRDF15sRadial distribution function - 015 / weighted by relative I-stateRDF descriptor19.827763042
PaDEL3DRDF15uRadial distribution function - 015 / unweightedRDF descriptor17.3703263071
PaDEL3DRDF15vRadial distribution function - 015 / weighted by relative van der Waals volumesRDF descriptor16.3695775173
PaDEL3DRDF20eRadial distribution function - 020 / weighted by relative Sanderson electronegativitiesRDF descriptor8.7173039961
PaDEL3DRDF20iRadial distribution function - 020 / weighted by relative first ionization potentialRDF descriptor10.7162502577
PaDEL3DRDF20mRadial distribution function - 020 / weighted by relative massRDF descriptor0.7663087753
PaDEL3DRDF20pRadial distribution function - 020 / weighted by relative polarizabilitiesRDF descriptor2.5473066081
PaDEL3DRDF20sRadial distribution function - 020 / weighted by relative I-stateRDF descriptor7.3481286776
PaDEL3DRDF20uRadial distribution function - 020 / unweightedRDF descriptor8.1607947301
PaDEL3DRDF20vRadial distribution function - 020 / weighted by relative van der Waals volumesRDF descriptor1.9317032503
PaDEL3DRDF25eRadial distribution function - 025 / weighted by relative Sanderson electronegativitiesRDF descriptor57.928601275
PaDEL3DRDF25iRadial distribution function - 025 / weighted by relative first ionization potentialRDF descriptor75.2927352453
PaDEL3DRDF25mRadial distribution function - 025 / weighted by relative massRDF descriptor20.9363822374
PaDEL3DRDF25pRadial distribution function - 025 / weighted by relative polarizabilitiesRDF descriptor21.2073180927
PaDEL3DRDF25sRadial distribution function - 025 / weighted by relative I-stateRDF descriptor58.1050284162
PaDEL3DRDF25uRadial distribution function - 025 / unweightedRDF descriptor56.5127884426
PaDEL3DRDF25vRadial distribution function - 025 / weighted by relative van der Waals volumesRDF descriptor20.0546020239
PaDEL3DRDF30eRadial distribution function - 030 / weighted by relative Sanderson electronegativitiesRDF descriptor33.6720291602
PaDEL3DRDF30iRadial distribution function - 030 / weighted by relative first ionization potentialRDF descriptor43.5641814576
PaDEL3DRDF30mRadial distribution function - 030 / weighted by relative massRDF descriptor12.9372725706
PaDEL3DRDF30pRadial distribution function - 030 / weighted by relative polarizabilitiesRDF descriptor9.4792900811
PaDEL3DRDF30sRadial distribution function - 030 / weighted by relative I-stateRDF descriptor51.9748621168
PaDEL3DRDF30uRadial distribution function - 030 / unweightedRDF descriptor31.726967851
PaDEL3DRDF30vRadial distribution function - 030 / weighted by relative van der Waals volumesRDF descriptor9.5108800954
PaDEL3DRDF35eRadial distribution function - 035 / weighted by relative Sanderson electronegativitiesRDF descriptor21.5518576047
PaDEL3DRDF35iRadial distribution function - 035 / weighted by relative first ionization potentialRDF descriptor25.3219471177
PaDEL3DRDF35mRadial distribution function - 035 / weighted by relative massRDF descriptor7.3333683311
PaDEL3DRDF35pRadial distribution function - 035 / weighted by relative polarizabilitiesRDF descriptor6.5486925129
PaDEL3DRDF35sRadial distribution function - 035 / weighted by relative I-stateRDF descriptor34.2303478343
PaDEL3DRDF35uRadial distribution function - 035 / unweightedRDF descriptor19.3782133312
PaDEL3DRDF35vRadial distribution function - 035 / weighted by relative van der Waals volumesRDF descriptor6.1789514118
PaDEL3DRDF40eRadial distribution function - 040 / weighted by relative Sanderson electronegativitiesRDF descriptor32.7054202872
PaDEL3DRDF40iRadial distribution function - 040 / weighted by relative first ionization potentialRDF descriptor39.1168426503
PaDEL3DRDF40mRadial distribution function - 040 / weighted by relative massRDF descriptor9.6426057444
PaDEL3DRDF40pRadial distribution function - 040 / weighted by relative polarizabilitiesRDF descriptor12.3094912073
PaDEL3DRDF40sRadial distribution function - 040 / weighted by relative I-stateRDF descriptor46.9887748649
PaDEL3DRDF40uRadial distribution function - 040 / unweightedRDF descriptor30.9901749259
PaDEL3DRDF40vRadial distribution function - 040 / weighted by relative van der Waals volumesRDF descriptor10.6499876034
PaDEL3DRDF45eRadial distribution function - 045 / weighted by relative Sanderson electronegativitiesRDF descriptor47.1708275327
PaDEL3DRDF45iRadial distribution function - 045 / weighted by relative first ionization potentialRDF descriptor59.5901815425
PaDEL3DRDF45mRadial distribution function - 045 / weighted by relative massRDF descriptor14.1094242729
PaDEL3DRDF45pRadial distribution function - 045 / weighted by relative polarizabilitiesRDF descriptor18.5961696671
PaDEL3DRDF45sRadial distribution function - 045 / weighted by relative I-stateRDF descriptor46.1952678401
PaDEL3DRDF45uRadial distribution function - 045 / unweightedRDF descriptor46.6814810308
PaDEL3DRDF45vRadial distribution function - 045 / weighted by relative van der Waals volumesRDF descriptor16.1935385897
PaDEL3DRDF50eRadial distribution function - 050 / weighted by relative Sanderson electronegativitiesRDF descriptor43.4268114535
PaDEL3DRDF50iRadial distribution function - 050 / weighted by relative first ionization potentialRDF descriptor51.9650497475
PaDEL3DRDF50mRadial distribution function - 050 / weighted by relative massRDF descriptor15.6185858996
PaDEL3DRDF50pRadial distribution function - 050 / weighted by relative polarizabilitiesRDF descriptor17.0836957093
PaDEL3DRDF50sRadial distribution function - 050 / weighted by relative I-stateRDF descriptor56.2867999135
PaDEL3DRDF50uRadial distribution function - 050 / unweightedRDF descriptor40.5729196556
PaDEL3DRDF50vRadial distribution function - 050 / weighted by relative van der Waals volumesRDF descriptor15.9237153308
PaDEL3DRDF55eRadial distribution function - 055 / weighted by relative Sanderson electronegativitiesRDF descriptor46.3536501939
PaDEL3DRDF55iRadial distribution function - 055 / weighted by relative first ionization potentialRDF descriptor57.5234383167
PaDEL3DRDF55mRadial distribution function - 055 / weighted by relative massRDF descriptor16.0866289379
PaDEL3DRDF55pRadial distribution function - 055 / weighted by relative polarizabilitiesRDF descriptor17.3426621002
PaDEL3DRDF55sRadial distribution function - 055 / weighted by relative I-stateRDF descriptor60.846812793
PaDEL3DRDF55uRadial distribution function - 055 / unweightedRDF descriptor44.2475019559
PaDEL3DRDF55vRadial distribution function - 055 / weighted by relative van der Waals volumesRDF descriptor15.7867258775
PaDEL3DRDF60eRadial distribution function - 060 / weighted by relative Sanderson electronegativitiesRDF descriptor36.0974514522
PaDEL3DRDF60iRadial distribution function - 060 / weighted by relative first ionization potentialRDF descriptor43.9320327721
PaDEL3DRDF60mRadial distribution function - 060 / weighted by relative massRDF descriptor12.4363866166
PaDEL3DRDF60pRadial distribution function - 060 / weighted by relative polarizabilitiesRDF descriptor14.6569595129
PaDEL3DRDF60sRadial distribution function - 060 / weighted by relative I-stateRDF descriptor35.4565415816
PaDEL3DRDF60uRadial distribution function - 060 / unweightedRDF descriptor35.046922103
PaDEL3DRDF60vRadial distribution function - 060 / weighted by relative van der Waals volumesRDF descriptor13.2046650985
PaDEL3DRDF65eRadial distribution function - 065 / weighted by relative Sanderson electronegativitiesRDF descriptor45.8321103984
PaDEL3DRDF65iRadial distribution function - 065 / weighted by relative first ionization potentialRDF descriptor57.858690156
PaDEL3DRDF65mRadial distribution function - 065 / weighted by relative massRDF descriptor11.3862370954
PaDEL3DRDF65pRadial distribution function - 065 / weighted by relative polarizabilitiesRDF descriptor15.110474038
PaDEL3DRDF65sRadial distribution function - 065 / weighted by relative I-stateRDF descriptor52.0937114679
PaDEL3DRDF65uRadial distribution function - 065 / unweightedRDF descriptor44.2954190476
PaDEL3DRDF65vRadial distribution function - 065 / weighted by relative van der Waals volumesRDF descriptor13.0494434891
PaDEL3DRDF70eRadial distribution function - 070 / weighted by relative Sanderson electronegativitiesRDF descriptor37.3730976031
PaDEL3DRDF70iRadial distribution function - 070 / weighted by relative first ionization potentialRDF descriptor48.9660790909
PaDEL3DRDF70mRadial distribution function - 070 / weighted by relative massRDF descriptor7.4891676776
PaDEL3DRDF70pRadial distribution function - 070 / weighted by relative polarizabilitiesRDF descriptor9.9539441854
PaDEL3DRDF70sRadial distribution function - 070 / weighted by relative I-stateRDF descriptor44.6552106515
PaDEL3DRDF70uRadial distribution function - 070 / unweightedRDF descriptor35.9656848457
PaDEL3DRDF70vRadial distribution function - 070 / weighted by relative van der Waals volumesRDF descriptor8.4923011301
PaDEL3DRDF75eRadial distribution function - 075 / weighted by relative Sanderson electronegativitiesRDF descriptor32.5918792435
PaDEL3DRDF75iRadial distribution function - 075 / weighted by relative first ionization potentialRDF descriptor40.9795986588
PaDEL3DRDF75mRadial distribution function - 075 / weighted by relative massRDF descriptor8.4060537534
PaDEL3DRDF75pRadial distribution function - 075 / weighted by relative polarizabilitiesRDF descriptor9.8579041897
PaDEL3DRDF75sRadial distribution function - 075 / weighted by relative I-stateRDF descriptor42.2947175254
PaDEL3DRDF75uRadial distribution function - 075 / unweightedRDF descriptor30.6882489339
PaDEL3DRDF75vRadial distribution function - 075 / weighted by relative van der Waals volumesRDF descriptor8.9329521282
PaDEL3DRDF80eRadial distribution function - 080 / weighted by relative Sanderson electronegativitiesRDF descriptor32.9993690738
PaDEL3DRDF80iRadial distribution function - 080 / weighted by relative first ionization potentialRDF descriptor41.2315427189
PaDEL3DRDF80mRadial distribution function - 080 / weighted by relative massRDF descriptor9.3255107953
PaDEL3DRDF80pRadial distribution function - 080 / weighted by relative polarizabilitiesRDF descriptor14.5711887597
PaDEL3DRDF80sRadial distribution function - 080 / weighted by relative I-stateRDF descriptor30.5668809117
PaDEL3DRDF80uRadial distribution function - 080 / unweightedRDF descriptor33.2047371609
PaDEL3DRDF80vRadial distribution function - 080 / weighted by relative van der Waals volumesRDF descriptor12.2395956727
PaDEL3DRDF85eRadial distribution function - 085 / weighted by relative Sanderson electronegativitiesRDF descriptor36.5505109972
PaDEL3DRDF85iRadial distribution function - 085 / weighted by relative first ionization potentialRDF descriptor46.1078620446
PaDEL3DRDF85mRadial distribution function - 085 / weighted by relative massRDF descriptor9.711174807
PaDEL3DRDF85pRadial distribution function - 085 / weighted by relative polarizabilitiesRDF descriptor12.097545316
PaDEL3DRDF85sRadial distribution function - 085 / weighted by relative I-stateRDF descriptor39.9392792646
PaDEL3DRDF85uRadial distribution function - 085 / unweightedRDF descriptor35.077786958
PaDEL3DRDF85vRadial distribution function - 085 / weighted by relative van der Waals volumesRDF descriptor10.7178658807
PaDEL3DRDF90eRadial distribution function - 090 / weighted by relative Sanderson electronegativitiesRDF descriptor28.4606738288
PaDEL3DRDF90iRadial distribution function - 090 / weighted by relative first ionization potentialRDF descriptor38.1306094316
PaDEL3DRDF90mRadial distribution function - 090 / weighted by relative massRDF descriptor4.4041377199
PaDEL3DRDF90pRadial distribution function - 090 / weighted by relative polarizabilitiesRDF descriptor8.5927787672
PaDEL3DRDF90sRadial distribution function - 090 / weighted by relative I-stateRDF descriptor28.9395654298
PaDEL3DRDF90uRadial distribution function - 090 / unweightedRDF descriptor28.5276022426
PaDEL3DRDF90vRadial distribution function - 090 / weighted by relative van der Waals volumesRDF descriptor6.6469974089
PaDEL3DRDF95eRadial distribution function - 095 / weighted by relative Sanderson electronegativitiesRDF descriptor24.2846547564
PaDEL3DRDF95iRadial distribution function - 095 / weighted by relative first ionization potentialRDF descriptor32.01845126
PaDEL3DRDF95mRadial distribution function - 095 / weighted by relative massRDF descriptor5.267802207
PaDEL3DRDF95pRadial distribution function - 095 / weighted by relative polarizabilitiesRDF descriptor8.7036514334
PaDEL3DRDF95sRadial distribution function - 095 / weighted by relative I-stateRDF descriptor23.4215769392
PaDEL3DRDF95uRadial distribution function - 095 / unweightedRDF descriptor24.3509606643
PaDEL3DRDF95vRadial distribution function - 095 / weighted by relative van der Waals volumesRDF descriptor7.1606560268
PaDEL3DRHSATHSA / total molecular surface area CPSA descriptor0.8230343594
PaDEL3DRNCGRelative negative charge -- most negative charge / total negative chargeCPSA descriptor0.1148689532
PaDEL3DRNCSRelative negative charge surface area -- most negative surface area * RNCGCPSA descriptor0.5888407268
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count descriptor0.703703703703704
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count descriptor0.851851851851852
PaDEL3DRPCGRelative positive charge -- most positive charge / total positive chargeCPSA descriptor0.1076000363
PaDEL3DRPSATPSA / total molecular surface area CPSA descriptor0.1769656406
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional descriptor61.1200000000001
Pybel1DsbondsNumber of single bondsConstitutional descriptor57
PaDEL2DSC.3Simple cluster, order 3ChiCluster descriptor1.79951210207428
PaDEL2DSC.4Simple cluster, order 4ChiCluster descriptor0.102062072615966
PaDEL2DSC.5Simple cluster, order 5ChiCluster descriptor0.306186217847897
PaDEL2DSC.6Simple cluster, order 6ChiCluster descriptor0.0721687836487032
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type descriptor48.7703835022301
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type descriptor-3.25167556374401
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type descriptor69.2804870286039
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type descriptor7.795202981292
PaDEL2DSHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type descriptor2.61725340136054
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional descriptor476.944588023952
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content descriptor0.23227823428182
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content descriptor0.393235500307742
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content descriptor0.632712341144383
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content descriptor0.688934244585982
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content descriptor0.696396825104568
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content descriptor0.718784566660328
RDKit2DSlogP_VSA2MOE logP VSA Descriptor 2MOE-type descriptor49.2989178563298
RDKit2DSlogP_VSA3MOE logP VSA Descriptor 3MOE-type descriptor38.1256005514875
RDKit2DSlogP_VSA5MOE logP VSA Descriptor 5MOE-type descriptor79.0615217821706
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor1.98795840175137
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor1.38507348702632
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix descriptor1.99412463278949
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-8.65835411471352
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix descriptor4.90698412698379
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-3.19195582446437
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor1.99999999999997
RDKit2DSMR_VSA1MOE MR VSA Descriptor 1MOE-type descriptor38.1256005514875
RDKit2DSMR_VSA10MOE MR VSA Descriptor 10MOE-type descriptor23.8772211518074
RDKit2DSMR_VSA5MOE MR VSA Descriptor 5MOE-type descriptor84.6625725931543
RDKit2DSMR_VSA6MOE MR VSA Descriptor 6MOE-type descriptor19.8206458935388
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional descriptor37.4173425149701
PaDEL2DSP.0Simple path, order 0PaDEL ChiPath descriptor21.4160027945567
PaDEL2DSP.1Simple path, order 1PaDEL ChiPath descriptor13.3068967386656
PaDEL2DSP.2Simple path, order 2PaDEL ChiPath descriptor10.9673284701887
PaDEL2DSP.3Simple path, order 3PaDEL ChiPath descriptor7.21177951650959
PaDEL2DSP.4Simple path, order 4PaDEL ChiPath descriptor5.75100611477271
PaDEL2DSP.5Simple path, order 5PaDEL ChiPath descriptor4.07808978904877
PaDEL2DSP.6Simple path, order 6PaDEL ChiPath descriptor2.87569173873125
PaDEL2DSP.7Simple path, order 7PaDEL ChiPath descriptor1.40036005217779
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor285.103378654274
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor295.191998308836
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix descriptor285.000304856401
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor465.238418864378
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix descriptor283.820513369236
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor372.327897697169
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor284.902095264285
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix descriptor325.333148833462
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix descriptor325.333148833462
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor286.949340027329
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor296.478137975361
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor286.85199201542
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor457.198518615001
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor286.756435016358
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor369.363938717309
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor286.759238121428
PaDEL2DSPC.4Simple path cluster, order 4ChiPathCluster descriptor3.02378297706825
PaDEL2DSPC.5Simple path cluster, order 5ChiPathCluster descriptor5.3296251327319
PaDEL2DSPC.6Simple path cluster, order 6ChiPathCluster descriptor7.51990648988579
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix descriptor210.638522203394
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix descriptor210.638522203394
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor187.725978310445
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor193.594493414664
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix descriptor187.666056637563
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor293.253738528266
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix descriptor190.280360965748
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor238.657247913869
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor187.608963449856
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional descriptor60.1254901960783
RDKit3DSpherocityIndexMolecular spherocity IndexGeometrical descriptor0.423209511512975
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix descriptor11.6190410297665
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix descriptor11.6190410297665
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor10.2481907152618
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor10.5885049276915
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix descriptor10.2447140005507
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor16.3285185219643
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix descriptor10.2413012505842
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor13.1915692399039
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor10.2414013614796
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix descriptor162.666574416731
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix descriptor162.666574416731
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor143.545668528013
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor148.288535897931
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix descriptor143.497214744595
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor228.290032374832
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix descriptor142.876505959359
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor184.567970936352
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor143.451047632143
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.81021363974056
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.80507021132532
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor3.76791019013171
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.62223101747825
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor5.04644127239484
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.65036245739394
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.58677852102252
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.62681479420397
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor3.48023799156094
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.4156060246631
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor5.01108132054648
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.40885872597477
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.56960124318952
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.61697984228711
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor3.44759111764656
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.40889901576741
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor5.01049076350673
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.39789339333779
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.52281418385318
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.57919777301814
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor3.38440551146203
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.38173813983232
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor4.99325064207841
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.36417058568313
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.39405860450495
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.40987800385213
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor3.28785715661972
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.15240631491704
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor3.52693154207257
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.18027762476427
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.3411084984306
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.35603196119121
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor3.22425990230422
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor3.09354255570954
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor3.51201412006181
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor3.12763004252312
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.23864764659751
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.24779760223454
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor3.14510179859619
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.94381960180944
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor3.51068846577617
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.98661819143145
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor3.01294929933888
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor3.09330239959594
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor2.79828992391615
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor2.79163389416091
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor3.37575798915809
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor2.77383735615099
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.70079909640765
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.69603440287142
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigen values descriptor1.84539759947181
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.90935495090628
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigen values descriptor1.69420167323137
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.87925407327703
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.55927851625577
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.50653594377181
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigen values descriptor1.81930324070227
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.75359588891009
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigen values descriptor1.64510079685113
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.77364719386735
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.55463386399675
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.49898688065168
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigen values descriptor1.81777011699062
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.74318477133108
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigen values descriptor1.64404688890312
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.76838307122614
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.52653330936415
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.46785503240402
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigen values descriptor1.76471616744803
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.701655234181
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigen values descriptor1.61663232184753
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.7319631685743
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.28828638763818
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.26117920999872
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigen values descriptor1.54041070486083
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.55154863572346
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigen values descriptor1.14951498857384
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.54105189065498
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.21837659812164
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.20302788126218
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigen values descriptor1.44725882009334
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.50098270396512
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigen values descriptor1.14013706363225
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.47875420335728
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.101165093943
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor1.07227513403368
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigen values descriptor1.41104302796962
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.41125970537961
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigen values descriptor1.1050425359877
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.39770429235105
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigen values descriptor1.00834977721636
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigen values descriptor0.925321562942099
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigen values descriptor1.38196128007509
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigen values descriptor1.26808320371665
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigen values descriptor1.08908524711807
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigen values descriptor1.3118792700222
PaDEL2DSRW10Self-returning walk count of order 10WalkCount descriptor9.75875075606944
PaDEL2DSRW2Self-returning walk count of order 2WalkCount descriptor4.00733318523247
PaDEL2DSRW4Self-returning walk count of order 4WalkCount descriptor5.23110861685459
PaDEL2DSRW6Self-returning walk count of order 6WalkCount descriptor6.63725803128446
PaDEL2DSRW8Self-returning walk count of order 8WalkCount descriptor8.15794350710504
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type descriptor6.89389890771596
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional descriptor62.7385287691188
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type descriptor3.58505677595022
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type descriptor20.5101035263738
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type descriptor-2.09110048185941
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type descriptor74.4166666666667
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional descriptor34.9294654996947
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type descriptor-3.25167556374401
PaDEL3DTDB10e3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor63.2471920866
PaDEL3DTDB10i3D topological distance based autocorrelation - lag 10 / weighted by first ionization potentialAuto correlation 3D descriptor1375.7076598055
PaDEL3DTDB10m3D topological distance based autocorrelation - lag 10 / weighted by massAuto correlation 3D descriptor226.1607227746
PaDEL3DTDB10p3D topological distance based autocorrelation - lag 10 / weighted by polarizabilitiesAuto correlation 3D descriptor7.620365614
PaDEL3DTDB10r3D topological distance based autocorrelation - lag 10 / weighted by covalent radiusAuto correlation 3D descriptor1.8686754755
PaDEL3DTDB10s3D topological distance based autocorrelation - lag 10 / weighted by I-stateAuto correlation 3D descriptor23.7505920962
PaDEL3DTDB10u3D topological distance based autocorrelation - lag 10 / unweightedAuto correlation 3D descriptor8.2097522531
PaDEL3DTDB10v3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumesAuto correlation 3D descriptor944.4847324589
PaDEL3DTDB1e3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor9.8259077977
PaDEL3DTDB1i3D topological distance based autocorrelation - lag 1 / weighted by first ionization potentialAuto correlation 3D descriptor181.5807441852
PaDEL3DTDB1m3D topological distance based autocorrelation - lag 1 / weighted by massAuto correlation 3D descriptor112.2774841627
PaDEL3DTDB1p3D topological distance based autocorrelation - lag 1 / weighted by polarizabilitiesAuto correlation 3D descriptor2.0800039756
PaDEL3DTDB1r3D topological distance based autocorrelation - lag 1 / weighted by covalent radiusAuto correlation 3D descriptor0.484374061
PaDEL3DTDB1s3D topological distance based autocorrelation - lag 1 / weighted by I-stateAuto correlation 3D descriptor3.8729959461
PaDEL3DTDB1u3D topological distance based autocorrelation - lag 1 / unweightedAuto correlation 3D descriptor1.2499697769
PaDEL3DTDB1v3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumesAuto correlation 3D descriptor308.9122316635
PaDEL3DTDB2e3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor16.9894678532
PaDEL3DTDB2i3D topological distance based autocorrelation - lag 2 / weighted by first ionization potentialAuto correlation 3D descriptor339.1041962809
PaDEL3DTDB2m3D topological distance based autocorrelation - lag 2 / weighted by massAuto correlation 3D descriptor140.8841836602
PaDEL3DTDB2p3D topological distance based autocorrelation - lag 2 / weighted by polarizabilitiesAuto correlation 3D descriptor2.6814639885
PaDEL3DTDB2r3D topological distance based autocorrelation - lag 2 / weighted by covalent radiusAuto correlation 3D descriptor0.6572179571
PaDEL3DTDB2s3D topological distance based autocorrelation - lag 2 / weighted by I-stateAuto correlation 3D descriptor7.1948370602
PaDEL3DTDB2u3D topological distance based autocorrelation - lag 2 / unweightedAuto correlation 3D descriptor2.1553956814
PaDEL3DTDB2v3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumesAuto correlation 3D descriptor381.3122730091
PaDEL3DTDB3e3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor23.3255639902
PaDEL3DTDB3i3D topological distance based autocorrelation - lag 3 / weighted by first ionization potentialAuto correlation 3D descriptor482.3166235607
PaDEL3DTDB3m3D topological distance based autocorrelation - lag 3 / weighted by massAuto correlation 3D descriptor162.3936287238
PaDEL3DTDB3p3D topological distance based autocorrelation - lag 3 / weighted by polarizabilitiesAuto correlation 3D descriptor3.2442061658
PaDEL3DTDB3r3D topological distance based autocorrelation - lag 3 / weighted by covalent radiusAuto correlation 3D descriptor0.8139336873
PaDEL3DTDB3s3D topological distance based autocorrelation - lag 3 / weighted by I-stateAuto correlation 3D descriptor8.9049433834
PaDEL3DTDB3u3D topological distance based autocorrelation - lag 3 / unweightedAuto correlation 3D descriptor2.9461396043
PaDEL3DTDB3v3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumesAuto correlation 3D descriptor461.0902724074
PaDEL3DTDB4e3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor30.4957820022
PaDEL3DTDB4i3D topological distance based autocorrelation - lag 4 / weighted by first ionization potentialAuto correlation 3D descriptor606.6506897249
PaDEL3DTDB4m3D topological distance based autocorrelation - lag 4 / weighted by massAuto correlation 3D descriptor255.6965549405
PaDEL3DTDB4p3D topological distance based autocorrelation - lag 4 / weighted by polarizabilitiesAuto correlation 3D descriptor4.3738828831
PaDEL3DTDB4r3D topological distance based autocorrelation - lag 4 / weighted by covalent radiusAuto correlation 3D descriptor1.1305431773
PaDEL3DTDB4s3D topological distance based autocorrelation - lag 4 / weighted by I-stateAuto correlation 3D descriptor14.2224316747
PaDEL3DTDB4u3D topological distance based autocorrelation - lag 4 / unweightedAuto correlation 3D descriptor3.7705840349
PaDEL3DTDB4v3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumesAuto correlation 3D descriptor650.5991065667
PaDEL3DTDB5e3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor39.8535277893
PaDEL3DTDB5i3D topological distance based autocorrelation - lag 5 / weighted by first ionization potentialAuto correlation 3D descriptor780.5467920923
PaDEL3DTDB5m3D topological distance based autocorrelation - lag 5 / weighted by massAuto correlation 3D descriptor328.3824103606
PaDEL3DTDB5p3D topological distance based autocorrelation - lag 5 / weighted by polarizabilitiesAuto correlation 3D descriptor5.3723499396
PaDEL3DTDB5r3D topological distance based autocorrelation - lag 5 / weighted by covalent radiusAuto correlation 3D descriptor1.4194995658
PaDEL3DTDB5s3D topological distance based autocorrelation - lag 5 / weighted by I-stateAuto correlation 3D descriptor23.8226989511
PaDEL3DTDB5u3D topological distance based autocorrelation - lag 5 / unweightedAuto correlation 3D descriptor4.7786493427
PaDEL3DTDB5v3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumesAuto correlation 3D descriptor807.3244129524
PaDEL3DTDB6e3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor44.4913813906
PaDEL3DTDB6i3D topological distance based autocorrelation - lag 6 / weighted by first ionization potentialAuto correlation 3D descriptor882.6117026176
PaDEL3DTDB6m3D topological distance based autocorrelation - lag 6 / weighted by massAuto correlation 3D descriptor361.8531016447
PaDEL3DTDB6p3D topological distance based autocorrelation - lag 6 / weighted by polarizabilitiesAuto correlation 3D descriptor6.4346686186
PaDEL3DTDB6r3D topological distance based autocorrelation - lag 6 / weighted by covalent radiusAuto correlation 3D descriptor1.6369077618
PaDEL3DTDB6s3D topological distance based autocorrelation - lag 6 / weighted by I-stateAuto correlation 3D descriptor24.9394573083
PaDEL3DTDB6u3D topological distance based autocorrelation - lag 6 / unweightedAuto correlation 3D descriptor5.4976878746
PaDEL3DTDB6v3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumesAuto correlation 3D descriptor935.0713119143
PaDEL3DTDB7e3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor49.8717023084
PaDEL3DTDB7i3D topological distance based autocorrelation - lag 7 / weighted by first ionization potentialAuto correlation 3D descriptor1002.3724967402
PaDEL3DTDB7m3D topological distance based autocorrelation - lag 7 / weighted by massAuto correlation 3D descriptor310.6101722288
PaDEL3DTDB7p3D topological distance based autocorrelation - lag 7 / weighted by polarizabilitiesAuto correlation 3D descriptor6.9226047188
PaDEL3DTDB7r3D topological distance based autocorrelation - lag 7 / weighted by covalent radiusAuto correlation 3D descriptor1.748362379
PaDEL3DTDB7s3D topological distance based autocorrelation - lag 7 / weighted by I-stateAuto correlation 3D descriptor20.9713076976
PaDEL3DTDB7u3D topological distance based autocorrelation - lag 7 / unweightedAuto correlation 3D descriptor6.1734122399
PaDEL3DTDB7v3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumesAuto correlation 3D descriptor975.5989790946
PaDEL3DTDB8e3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor54.2894458309
PaDEL3DTDB8i3D topological distance based autocorrelation - lag 8 / weighted by first ionization potentialAuto correlation 3D descriptor1118.6646833434
PaDEL3DTDB8m3D topological distance based autocorrelation - lag 8 / weighted by massAuto correlation 3D descriptor312.4527126691
PaDEL3DTDB8p3D topological distance based autocorrelation - lag 8 / weighted by polarizabilitiesAuto correlation 3D descriptor7.5231316507
PaDEL3DTDB8r3D topological distance based autocorrelation - lag 8 / weighted by covalent radiusAuto correlation 3D descriptor1.8629882454
PaDEL3DTDB8s3D topological distance based autocorrelation - lag 8 / weighted by I-stateAuto correlation 3D descriptor21.1885019207
PaDEL3DTDB8u3D topological distance based autocorrelation - lag 8 / unweightedAuto correlation 3D descriptor6.8786904449
PaDEL3DTDB8v3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumesAuto correlation 3D descriptor1025.5612136683
PaDEL3DTDB9e3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativitiesAuto correlation 3D descriptor58.4797536585
PaDEL3DTDB9i3D topological distance based autocorrelation - lag 9 / weighted by first ionization potentialAuto correlation 3D descriptor1237.5054786479
PaDEL3DTDB9m3D topological distance based autocorrelation - lag 9 / weighted by massAuto correlation 3D descriptor286.8788540508
PaDEL3DTDB9p3D topological distance based autocorrelation - lag 9 / weighted by polarizabilitiesAuto correlation 3D descriptor7.6256865956
PaDEL3DTDB9r3D topological distance based autocorrelation - lag 9 / weighted by covalent radiusAuto correlation 3D descriptor1.8870344218
PaDEL3DTDB9s3D topological distance based autocorrelation - lag 9 / weighted by I-stateAuto correlation 3D descriptor22.897085322
PaDEL3DTDB9u3D topological distance based autocorrelation - lag 9 / unweightedAuto correlation 3D descriptor7.5219689537
PaDEL3DTDB9v3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumesAuto correlation 3D descriptor1000.7910406854
PaDEL3DTeT total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor22.8471669536
PaDEL3DTHSASum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSA descriptor633.7079329152
PaDEL3DTiT total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor23.725102065
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content descriptor85.7478727437275
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content descriptor145.166884632821
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content descriptor233.572196205044
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content descriptor254.327083707207
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content descriptor257.081971209371
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content descriptor265.346633715861
PaDEL3DTmT total size index / weighted by relative massPaDEL WHIM descriptor17.877830558
PaDEL2DtopoDiameterTopological diameterTopological descriptor14
PaDEL2DTopoPSATopological polar surface areaTPSA descriptor105.2
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological descriptor7
PaDEL2DtopoShapePetitjean topological shape index Topological descriptor1
PaDEL3DTpT total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor22.1061323154
PaDEL2DTPCTotal path count (up to order 10)Path Count descriptor384
PaDEL2DTpiPCTotal conventional bond orderPath Count descriptor6.21260609575152
RDKit2DTPSATopological polar surface areaMolecular property descriptor105.2
PaDEL2DTPSATopological polar surface areaMolecular property descriptor136.2574101897
Pybel2DTPSATopological polar surface areaMolecular property descriptor105.2
PaDEL3DTsT total size index / weighted by relative I-statePaDEL WHIM descriptor23.04963976
PaDEL2DTSRWTotal self-return walk countWalkCount descriptor9.9908113807078
PaDEL3DTuT total size index / unweightedPaDEL WHIM descriptor23.5091624178
PaDEL3DTvT total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor20.7291416162
PaDEL2DTWCTotal walk count (up to order 10)WalkCount descriptor127.845339773488
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 descriptor414.252130019424
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdjMa descriptor5.8073549220576
PaDEL2DVC.3Valence cluster, order 3ChiCluster descriptor0.61425077011113
PaDEL2DVC.4Valence cluster, order 4ChiCluster descriptor0.0510310363079829
PaDEL2DVC.5Valence cluster, order 5ChiCluster descriptor0.0448895945495677
PaDEL2DVC.6Valence cluster, order 6ChiCluster descriptor0.00850517271799715
PaDEL3DVeV total size index / weighted by relative Sanderson electronegativitiesPaDEL WHIM descriptor393.2896390102
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor1.66533453693773e-15
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor1.66533453693773e-15
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor8.32667268468867e-16
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor6.10622663543836e-16
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor1.77635683940025e-15
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor6.66133814775094e-16
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor2.83106871279415e-15
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor9.99200722162641e-16
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor2.77555756156289e-16
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor5.9476233462062e-17
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor5.9476233462062e-17
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor2.9738116731031e-17
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor2.18079522694227e-17
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor6.34413156928661e-17
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor2.37904933848248e-17
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor1.01109596885505e-16
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor3.56857400772372e-17
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor9.91270557701033e-18
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix descriptor-95.2805010320097
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix descriptor-95.2805010320097
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor-97.2213131375776
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor-98.0897469368283
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix descriptor-95.0997931728245
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor-97.8461150812573
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix descriptor-93.7947419290356
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor-96.7108127785545
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor-100.297427545848
PaDEL3DViV total size index / weighted by relative first ionization potentialPaDEL WHIM descriptor426.1435933224
PaDEL3DVmV total size index / weighted by relative massPaDEL WHIM descriptor229.7270670248
PaDEL3DVpV total size index / weighted by relative polarizabilitiesPaDEL WHIM descriptor351.0920929876
PaDEL2DVP.0Valence path, order 0PaDEL ChiPath descriptor17.5441609167629
PaDEL2DVP.1Valence path, order 1PaDEL ChiPath descriptor9.98867661680456
PaDEL2DVP.2Valence path, order 2PaDEL ChiPath descriptor6.57900740859988
PaDEL2DVP.3Valence path, order 3PaDEL ChiPath descriptor3.82382392370223
PaDEL2DVP.4Valence path, order 4PaDEL ChiPath descriptor2.26558794660256
PaDEL2DVP.5Valence path, order 5PaDEL ChiPath descriptor1.27798832408495
PaDEL2DVP.6Valence path, order 6PaDEL ChiPath descriptor0.79205255320369
PaDEL2DVP.7Valence path, order 7PaDEL ChiPath descriptor0.419482328422458
PaDEL2DVPC.4Valence path cluster, order 4ChiPathCluster descriptor0.93166813721827
PaDEL2DVPC.5Valence path cluster, order 5ChiPathCluster descriptor1.365608262113
PaDEL2DVPC.6Valence path cluster, order 6ChiPathCluster descriptor1.34658151821017
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor13000069.9029573
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix descriptor13000069.9029573
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor13000067.2483011
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor13000068.0631551
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor13000067.2400694
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor13000083.518093
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor13000062.2634808
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor13000074.7634403
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor13000067.2322279
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor464288.210819903
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor464288.210819903
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor464288.116010753
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor464288.145112684
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor464288.115716763
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor464288.697074749
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor464287.937981457
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor464288.384408583
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor464288.115436711
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix descriptor45.8653028191734
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix descriptor45.8653028191734
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix descriptor45.8653022474043
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix descriptor45.8653024229104
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix descriptor45.8653022456313
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix descriptor45.8653057516468
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix descriptor45.865301173756
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix descriptor45.8653038660408
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix descriptor45.8653022439424
PaDEL3DVsV total size index / weighted by relative I-statePaDEL WHIM descriptor402.7032835448
RDKit2DVSA_EState1VSA EState Descriptor 1MOE-type descriptor20.5101035263738
RDKit2DVSA_EState2VSA EState Descriptor 2MOE-type descriptor48.7703835022301
RDKit2DVSA_EState4VSA EState Descriptor 4MOE-type descriptor-2.09110048185941
RDKit2DVSA_EState5VSA EState Descriptor 5MOE-type descriptor-3.25167556374401
RDKit2DVSA_EState7VSA EState Descriptor 7MOE-type descriptor3.13789428055721
RDKit2DVSA_EState8VSA EState Descriptor 8MOE-type descriptor7.34106140310897
PaDEL3DVuV total size index / unweightedPaDEL WHIM descriptor414.9814711227
PaDEL3DVvV total size index / weighted by relative van der Waals volumesPaDEL WHIM descriptor307.7109138157
PaDEL3DWNSA.1PNSA-1 * total molecular surface area /1000CPSA descriptor104.3565530379
PaDEL3DWNSA.2PNSA-2 * total molecular surface area / 1000CPSA descriptor-286.6438982022
PaDEL3DWNSA.3PNSA-3 * total molecular surface area / 1000CPSA descriptor-24.093512248
PaDEL2DWPATHWeiner path number Wiener Numbers descriptor2162
PaDEL2DWPOLWeiner polarity number Wiener Numbers descriptor36
PaDEL3DWPSA.1PPSA-1 * total molecular surface area / 1000CPSA descriptor488.4900765447
PaDEL3DWPSA.2PPSA-2 * total molecular surface area /1000CPSA descriptor1341.7719893736
PaDEL3DWPSA.3PPSA-3 * total molecular surface area / 1000CPSA descriptor20.9052952433
PaDEL2DWTPT.1Molecular IDPaDEL Weighted Path descriptor53.7582136941328
PaDEL2DWTPT.2Molecular ID / number of atomsPaDEL Weighted Path descriptor1.91993620336189
PaDEL2DWTPT.3Sum of path lengths starting from heteroatomsPaDEL Weighted Path descriptor21.856463422246
PaDEL2DWTPT.4Sum of path lengths starting from oxygensPaDEL Weighted Path descriptor21.856463422246
PaDEL2DXLogPXLogPXLogP descriptor3.506
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index descriptor120
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content descriptor103.740905136109
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content descriptor61.0290937594135
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content descriptor48.1192012380922
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content descriptor40.7105315444255
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content descriptor39.3990357958715
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content descriptor37.4712740644107
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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.