ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DALogPGhose-Crippen LogKowALOGPDescriptor-1.7817
PaDEL2DALogp2Square of ALogPALOGPDescriptor3.1744548900000003
PaDEL2DAMRMolar refractivityALOGPDescriptor24.7634
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol Descriptor78.17103199999995
PaDEL2DnaAromAtomNumber of aromatic atomsAromatic Atoms Count Descriptor28
PaDEL2DnAromBondNumber of aromatic bondsAromatic Bonds Count Descriptor29
PaDEL2DnAtomNumber of atomsAtom Count Descriptor63
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count Descriptor39
PaDEL2DnHNumber of hydrogen atomsAtom Count Descriptor24
PaDEL2DnCNumber of carbon atomsAtom Count Descriptor31
PaDEL2DnNNumber of nitrogen atomsAtom Count Descriptor4
PaDEL2DnONumber of oxygen atomsAtom Count Descriptor4
PaDEL2DnFNumber of fluorine atomsAtom Count Descriptor0.0
PaDEL2DnClNumber of chlorine atomsAtom Count Descriptor0.0
PaDEL2DnBrNumber of bromine atomsAtom Count Descriptor0.0
PaDEL2DnINumber of iodine atomsAtom Count Descriptor0.0
PaDEL2DnXNumber of halogen atoms (F, Cl, Br, I, At, Uus)Atom Count Descriptor0.0
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAutocorrelation Descriptor6305.229487000012
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor6937.246159000001
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor9794.157339000003
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor11099.871976000008
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor10827.058416000007
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor10587.633763999997
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor10798.780942000009
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor11013.596960000012
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor11034.579775000007
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor15713.85362131573
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor19477.46284882995
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor27688.07001650731
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor30780.608894627745
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor29016.076126942342
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor28559.427614882406
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor29645.601730606846
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor31842.452886194944
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor32430.03157453009
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor489.2125399999997
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor522.2505320000002
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor823.2656759999999
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1066.8581359999996
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1124.3577599999996
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1087.5187760000001
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1040.1893199999997
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1087.8445119999994
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1196.9106999999995
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor104.53942571637583
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor130.77074309599993
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor189.20499938254727
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor212.17360874618834
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor199.34312488358427
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor194.12961644013123
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor201.75869815018825
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor219.81627763764138
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor227.03305813673543
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor9955.414081821977
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor9686.571740534651
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor15613.12221616008
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor21054.093801739604
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor22582.149051418754
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor21943.753724817496
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor20439.685756688923
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor21142.218580358374
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor23857.88031684055
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAutocorrelation Descriptor310.0833333333333
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor242.27777777777771
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor373.88888888888897
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor493.16666666666674
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor571.9999999999999
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor549.2222222222223
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor538.3055555555557
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor509.5555555555557
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor527.8888888888893
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAutocorrelation Descriptor100.08300773015893
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor103.54098744776121
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor92.39771074528305
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor81.0209633284672
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor76.24689025352117
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor77.28199827737224
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor82.43344230534358
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor79.2345105035972
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor71.65311542207797
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor249.42624795739252
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor290.7084007288052
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor261.20820770289913
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor224.67597733304925
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor204.33856427424183
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor208.46297529111246
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor226.30230328707515
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor229.08239486471183
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor210.58462061383176
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.765278412698408
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.794784059701496
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.766657320754716
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.787285664233574
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.918012394366195
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.938093255474453
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.940376488549616
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.826219510791363
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.772147402597399
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor1.6593559637519972
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor1.951802135761193
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor1.7849528243636534
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor1.5487124725999148
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor1.4038248231238328
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor1.4170044995630018
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor1.5401427339709026
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor1.5814120693355496
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor1.4742406372515289
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor158.022445743206
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor144.57569761992016
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor147.29360581283095
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor153.67951680101902
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor159.02921867196306
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor160.17338485268246
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor156.0281355472437
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor152.10229194502426
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor154.92130075870486
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAutocorrelation Descriptor4.921957671957672
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor3.61608623548922
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor3.5272536687631035
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor3.5997566909975673
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor4.028169014084506
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor4.008921330089214
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor4.109202714164547
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor3.6658673061550773
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor3.4278499278499304
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAutocorrelation Descriptor0.9373668245847901
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAutocorrelation Descriptor-0.43920328365890454
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor-0.0703906232051201
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor-0.002378156835491519
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor0.12013673073239502
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor-0.27257365595764166
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor0.3936705883957294
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor-0.09130679479151936
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor-0.3076391783757123
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAutocorrelation Descriptor2069.8146576507947
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor50.34646116502813
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor-35.72845063466966
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor78.6404565371626
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor2.853111263290245
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor215.33722493398798
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor-17.434062797682806
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor-438.9216512771486
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor-461.02000243209875
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor3055.732807247019
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor159.83579989469342
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor-318.77468049045126
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor-517.7376444256726
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor-365.8875303712574
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor677.1700601009318
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor303.2686277934937
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor-486.6333349575925
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor-604.4828867202257
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor4.62245942857143
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.1976409795918451
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.310178040816318
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.10241844897957612
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.40602122448975947
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.8641375510204485
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.5783364897958784
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.8632888979592077
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-1.7096600000000173
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor14.344187853121637
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor0.7948159246510658
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor-1.6646463063075907
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor-4.176621931591599
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor-2.538359729157759
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor3.0275768223175055
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor2.5834087488207507
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor-1.7318441628547094
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor-3.1678264688314575
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor98.14614412605478
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor7.36658313967324
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor-21.973862083185445
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor-43.92913872293474
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor-26.821021877188233
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor30.916600297418185
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor44.57299021729508
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor-14.91924880610386
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor-25.983424335383596
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAutocorrelation Descriptor94.65079365079367
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor-9.405076845553044
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor0.07035777273871546
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor1.292454018644484
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor15.242126480221714
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor-15.079239103048632
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor-1.824137062232321
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor-22.326089695137313
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor-23.585537918871246
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAutocorrelation Descriptor0.01487883848547286
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAutocorrelation Descriptor-0.006555272890431411
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor-6.640624830671708E-4
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor-1.735880901818627E-5
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor8.460333150168663E-4
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor-0.0019895887296178224
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor0.0030051189953872472
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor-6.568834157663263E-4
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor-0.0019976570024396903
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAutocorrelation Descriptor32.85420091509198
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor0.7514397188810169
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor-0.3370608550440534
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor0.5740179309281942
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor0.020092332840072148
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor1.571804561561956
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor-0.13308444883727333
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor-3.1577097214183354
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor-2.9936363794292125
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor48.503695353127284
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor2.3856089536521408
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor-3.007308306513691
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor-3.7791068936180476
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor-2.576672749093362
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor4.9428471540214
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor2.3150276930801046
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor-3.500959244299227
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor-3.9252135501313354
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.07337237188208619
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.002949865367042464
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.0029262079322294153
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.475799195589498E-4
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.0028593043978152074
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.006307573365112763
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.004414782364854033
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.006210711496109408
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.011101688311688424
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor0.2276855214781212
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor0.011862924248523369
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor-0.015704210436864062
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor-0.030486291471471527
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor-0.017875772740547597
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor0.022099100892828506
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor0.019720677471914128
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor-0.0124593105241346
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor-0.020570301745658815
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor1.5578753035881712
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor0.10994900208467523
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor-0.20730058569042872
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor-0.3206506476126623
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor-0.18888043575484673
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor0.2256686153096218
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor0.34025183371980977
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor-0.10733272522376879
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor-0.16872353464534803
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAutocorrelation Descriptor1.502393550012598
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor-0.1403742812769111
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor6.637525730067497E-4
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor0.009433970939010832
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor0.1073389188748008
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor-0.11006743870838417
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor-0.013924710398720008
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor-0.16061935032472888
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor-0.15315284362903406
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAutocorrelation Descriptor-0.44057692385274116
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor-0.0446313389123443
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor-0.0011666776969946116
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor0.05686151616222607
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor-0.13371935797007153
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor0.20197268747297262
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor-0.044148837048515764
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor-0.13426162293448696
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor0.022871952382072208
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor-0.010259292439196729
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor0.01747167530909303
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor6.115605396094869E-4
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor0.04784181376452009
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor-0.004050758963251465
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor-0.09611281460106377
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor-0.09111883095759754
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor0.04918406600329944
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor-0.062001632754354545
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor-0.07791379329151235
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor-0.05312322556733258
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor0.10190660975489384
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor0.04772889315392838
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor-0.0721792271457004
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor-0.08092607215912379
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.0402040344529556
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.03988160471262953
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.01018884765999327
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.03896976919882434
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.08596660027904526
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.06016954681455376
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.08464645937970214
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.15130611191811413
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor0.05210223369281434
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor-0.06897325018698264
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor-0.13389648702102921
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor-0.07851080132148551
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor0.09705975482921542
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor0.08661366495282016
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor-0.054721575808815065
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor-0.0903452341287123
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor0.07057625333133888
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor-0.13306622501362228
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor-0.20582561831112206
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor-0.12124233263073654
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor0.14485666137068307
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor0.21840761769322992
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor-0.06889686547861375
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor-0.10830361984475657
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor-0.09343376192991112
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor4.417967402756647E-4
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor0.006279294089708869
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor0.07144527402550466
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor-0.07326138927277824
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor-0.00926835075843027
PaDEL2DMATS7sMoran autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor-0.10690897223525889
PaDEL2DMATS8sMoran autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor-0.10193923132041523
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAutocorrelation Descriptor1.3913404480608693
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor1.0075951734139512
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor1.0627033010947742
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor1.249375916269065
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor1.4348356764951262
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor1.0757857286627701
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor1.2682698824347804
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor1.2730525745081833
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor0.7172259585770641
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor0.8179614874842176
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor0.894932663427287
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor0.991225109657206
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor0.959891940843965
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor0.9558153165370757
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor1.012152126809016
PaDEL2DGATS8mGeary autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor1.049154192459431
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor0.8075251786915847
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor0.9557765132991618
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor0.9986925614510296
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor0.9619716602715932
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor0.8072208667364416
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor0.8498900581932826
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor0.9941578914352875
PaDEL2DGATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor1.0287995924456337
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.7684550128113895
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.7677117087238184
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.9475474195786018
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1.1916667149539273
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1.385292756160065
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1.2037554408006022
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1.2108383912542562
PaDEL2DGATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1.2367629020876325
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor0.8788170958410239
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor1.0176831810894695
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor1.077772953507647
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor1.0028227141688895
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor0.8289823884007391
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor0.8516174614144969
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor1.0219152413600257
PaDEL2DGATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor1.059409565696307
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor0.9836682497654177
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor1.1555245203349576
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor1.2430273400612841
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor1.1880106249515627
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor0.924301155276875
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor0.8200124688271195
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor1.0510618571573227
PaDEL2DGATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor1.0993287891602883
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor0.6816537804020315
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor0.6341832020731623
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor0.8986205689342185
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor1.1677179461137106
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor1.5363277314730375
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor1.352025787521779
PaDEL2DGATS7sGeary autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor1.1961930706985646
PaDEL2DGATS8sGeary autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor1.067392862043206
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor417.43984775642843
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor209.50563816392832
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor306.09404958079597
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor418.9306902472705
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor10.741812570442832
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic number (ln(1+x))Barysz Matrix Descriptor209.50563816392832
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor1.5714285714282141
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor0.13249232631422075
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor0.0033972391362620705
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor-7.88279914438626
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor505.8952004534566
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor12.971671806498888
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor24.282685183021627
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix Descriptor417.5309456977808
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix Descriptor209.54900436405194
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix Descriptor306.1598035409828
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix Descriptor419.01764652142055
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix Descriptor10.744042218497967
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by mass (ln(1+x))Barysz Matrix Descriptor209.54900436405194
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix Descriptor1.5670630303230837
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix Descriptor0.13252031285318108
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix Descriptor0.003397956739825156
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix Descriptor-7.8819754289386195
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix Descriptor505.7637018312541
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix Descriptor12.968300046955234
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix Descriptor24.281671314358345
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor533.0288582723904
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor265.07779092359215
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor392.6988045940042
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor531.7764044460187
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor13.635292421692785
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumes (ln(1+x))Barysz Matrix Descriptor265.07779092359215
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor-2.873276425206143
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor0.1620233532760525
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor0.0041544449557962175
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor-7.0980577126454545
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor403.39226768887545
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor10.343391479201935
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor23.399646884192784
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor418.01522635185705
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor209.7851287625905
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor306.53544358185155
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor419.49051233680535
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor10.756166982995012
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativities (ln(1+x))Barysz Matrix Descriptor209.7851287625905
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor1.5550311733239255
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor0.1326452866537699
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor0.0034011611962505104
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor-7.878299251792784
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor504.9470833316193
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor12.947361111067162
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor24.27536918938184
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor595.4537836706809
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor294.5259396702982
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor436.91054739655226
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor592.6632099883359
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor15.196492563803496
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilities (ln(1+x))Barysz Matrix Descriptor294.5259396702982
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor-6.4019043300845055
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor0.17940920811602734
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor0.004600236105539162
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor-6.700535413195726
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor380.5897237160106
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor9.758710864513093
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor23.172715621679757
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor402.14519240055483
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor201.8693637429493
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor293.41203210631744
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor403.6570077379323
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor10.35017968558801
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potential (ln(1+x))Barysz Matrix Descriptor201.8693637429493
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor1.593535085343774
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor0.1291013235505838
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor0.0033102903474508663
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor-7.983915143285014
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor539.9815113105172
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor13.84567977719275
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor24.536986112567448
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor424.3127008054078
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor212.10865428881255
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor310.1233197887949
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor425.9788272837784
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor10.922534032917394
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-state (ln(1+x))Barysz Matrix Descriptor212.10865428881255
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor3.629800307219341
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor0.07374374252868779
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor0.0018908651930432767
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor-10.167920624279201
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor757.5947491369373
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor19.425506388126596
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor25.85757958262855
PaDEL2DBCUTw-1lnhigh lowest atom weighted BCUTS BCUTDescriptor11.85
PaDEL2DBCUTw-1hnlow highest atom weighted BCUTS BCUTDescriptor15.997954108061121
PaDEL2DBCUTc-1lnhigh lowest partial charge weighted BCUTS BCUTDescriptor-0.38256029352633886
PaDEL2DBCUTc-1hnlow highest partial charge weighted BCUTS BCUTDescriptor0.21207683871746807
PaDEL2DBCUTp-1lnhigh lowest polarizability weighted BCUTS BCUTDescriptor5.048232353255995
PaDEL2DBCUTp-1hnlow highest polarizability weighted BCUTS BCUTDescriptor10.76649052026389
PaDEL2DnBondsNumber of bonds (excluding bonds with hydrogen)PaDEL Bond Count Descriptor43.0
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count Descriptor67.0
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count Descriptor64.0
PaDEL2DnBondsS2Total number of single bonds (including bonds to hydrogens, excluding aromatic bonds)PaDEL Bond Count Descriptor35.0
PaDEL2DnBondsS3Total number of single bonds (excluding bonds to hydrogens and aromatic bonds)PaDEL Bond Count Descriptor11.0
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count Descriptor3.0
PaDEL2DnBondsD2Total number of double bonds (excluding bonds to aromatic bonds)PaDEL Bond Count Descriptor3.0
PaDEL2DnBondsTNumber of triple bondsPaDEL Bond Count Descriptor0.0
PaDEL2DnBondsQNumber of quadruple bondsPaDEL Bond Count Descriptor0.0
PaDEL2DnBondsMTotal number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).PaDEL Bond Count Descriptor32.0
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol Descriptor32.70896799999999
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigenvalues Descriptor4.041000297527781
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigenvalues Descriptor3.88310529354945
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigenvalues Descriptor3.7816157782857602
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigenvalues Descriptor3.7580890179842212
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigenvalues Descriptor3.4843775864585034
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigenvalues Descriptor3.3304380480443703
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigenvalues Descriptor3.2005424016946984
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigenvalues Descriptor2.954587945120917
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigenvalues Descriptor2.097675335572223
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigenvalues Descriptor1.9623075565655939
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigenvalues Descriptor1.9403190986822563
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigenvalues Descriptor1.9042121818665532
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigenvalues Descriptor1.5837422915456887
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigenvalues Descriptor1.4298448588327226
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigenvalues Descriptor1.2665036071315718
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigenvalues Descriptor1.225413708288566
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor4.019853482451918
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor3.841749433420346
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor3.7686881936691408
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor3.749914833220163
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor3.435135072222009
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor3.1713636151805664
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor3.0667932615763216
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor2.871301557097166
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor2.1043732420775796
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor1.9764876727202285
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor1.9288978175855966
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor1.8977483696192246
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor1.608527779169616
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor1.4534208035500655
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor1.3634497553335274
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor1.2770094715464626
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor4.064145393741946
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor3.916636335588068
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor3.838771074175023
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor3.8140921003714054
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor3.5317492781968634
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor3.3620371246201493
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor3.2485061921784455
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor3.0584925167466768
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor2.046772290713545
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor1.8819070580424886
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor1.8312227694876984
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor1.8081239812816157
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor1.4848876273677216
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor1.2207794315919667
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor1.131985773962024
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor0.9888570806875031
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor4.01814970743035
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor3.8359335065730797
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor3.7726827620521797
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor3.7542008476859547
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor3.4272664155609647
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor3.1337029601845163
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor3.0409317561501195
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor2.8647089163886506
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor2.1066262446785373
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor1.9813933671684067
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor1.91879805698913
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor1.8890479818827322
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor1.6171402134180168
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor1.48288615569907
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor1.388217411937643
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor1.273298314601712
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor4.078005586449159
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor3.9357717447112086
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor3.8694703410221463
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor3.8409618169823805
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor3.5492830765568395
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor3.3891724005443193
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor3.2864335322702733
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor3.121039029514371
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor2.0351175930929135
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor1.8642522615082724
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor1.8039660401946755
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor1.7844269723433663
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor1.4677452730398324
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor1.197423170884674
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor1.097524555849899
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor0.9260694335253415
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor4.548946013500663
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor4.5433892859225455
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor4.125027339319946
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor3.8562640601327947
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor3.8179135179004096
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor3.817878869324043
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor3.8089762756569447
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor3.38555965261041
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor2.082645541912328
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor1.8914488985953053
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor1.8387298026916798
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor1.8214127679054908
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor1.4754659589419563
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor1.1848978168404596
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor1.1106316896051527
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor1.0405640006792425
PaDEL2DC1SP2Doubly bound carbon bound to one other carbon PaDEL Carbon Types Descriptor2
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types Descriptor24
PaDEL2DC3SP2Doubly bound carbon bound to three other carbons PaDEL Carbon Types Descriptor4
PaDEL2DSCH-3Simple chain, order 3Chi Chain Descriptor0.0
PaDEL2DSCH-4Simple chain, order 4Chi Chain Descriptor0.0
PaDEL2DSCH-5Simple chain, order 5Chi Chain Descriptor0.0
PaDEL2DSCH-6Simple chain, order 6Chi Chain Descriptor0.4008597814718935
PaDEL2DSCH-7Simple chain, order 7Chi Chain Descriptor0.5546595158311464
PaDEL2DVCH-3Valence chain, order 3Chi Chain Descriptor0.0
PaDEL2DVCH-4Valence chain, order 4Chi Chain Descriptor0.0
PaDEL2DVCH-5Valence chain, order 5Chi Chain Descriptor0.0
PaDEL2DVCH-6Valence chain, order 6Chi Chain Descriptor0.1340262648161464
PaDEL2DVCH-7Valence chain, order 7Chi Chain Descriptor0.14060061841737193
PaDEL2DSC-3Simple cluster, order 3Chi Cluster Descriptor2.1470178581152997
PaDEL2DSC-4Simple cluster, order 4Chi Cluster Descriptor0.0
PaDEL2DSC-5Simple cluster, order 5Chi Cluster Descriptor0.5781412859592389
PaDEL2DSC-6Simple cluster, order 6Chi Cluster Descriptor0.0
PaDEL2DVC-3Valence cluster, order 3Chi Cluster Descriptor0.8150116596573643
PaDEL2DVC-4Valence cluster, order 4Chi Cluster Descriptor0.0
PaDEL2DVC-5Valence cluster, order 5Chi Cluster Descriptor0.11578737463159819
PaDEL2DVC-6Valence cluster, order 6Chi Cluster Descriptor0.0
PaDEL2DSPC-4Simple path cluster, order 4Chi Path Cluster Descriptor5.5870940891954195
PaDEL2DSPC-5Simple path cluster, order 5Chi Path Cluster Descriptor9.019155994437078
PaDEL2DSPC-6Simple path cluster, order 6Chi Path Cluster Descriptor12.79358934990132
PaDEL2DVPC-4Valence path cluster, order 4Chi Path Cluster Descriptor1.6785281924201814
PaDEL2DVPC-5Valence path cluster, order 5Chi Path Cluster Descriptor2.164605089013277
PaDEL2DVPC-6Valence path cluster, order 6Chi Path Cluster Descriptor2.4596423147452384
PaDEL2DSP-0Simple path, order 0PaDEL Chi Path Descriptor27.191659197566093
PaDEL2DSP-1Simple path, order 1PaDEL Chi Path Descriptor19.029208440902156
PaDEL2DSP-2Simple path, order 2PaDEL Chi Path Descriptor16.6438535881972
PaDEL2DSP-3Simple path, order 3PaDEL Chi Path Descriptor14.414370123288018
PaDEL2DSP-4Simple path, order 4PaDEL Chi Path Descriptor12.033673124972736
PaDEL2DSP-5Simple path, order 5PaDEL Chi Path Descriptor9.780591469497775
PaDEL2DSP-6Simple path, order 6PaDEL Chi Path Descriptor6.548598115519002
PaDEL2DSP-7Simple path, order 7PaDEL Chi Path Descriptor4.903308892151059
PaDEL2DASP-0Average simple path, order 0PaDEL Chi Path Descriptor0.6972220307068229
PaDEL2DASP-1Average simple path, order 1PaDEL Chi Path Descriptor0.4425397311837711
PaDEL2DASP-2Average simple path, order 2PaDEL Chi Path Descriptor0.28209921335927457
PaDEL2DASP-3Average simple path, order 3PaDEL Chi Path Descriptor0.18246038130744327
PaDEL2DASP-4Average simple path, order 4PaDEL Chi Path Descriptor0.11797718749973271
PaDEL2DASP-5Average simple path, order 5PaDEL Chi Path Descriptor0.07466100358395249
PaDEL2DASP-6Average simple path, order 6PaDEL Chi Path Descriptor0.04711221665841008
PaDEL2DASP-7Average simple path, order 7PaDEL Chi Path Descriptor0.030455334733857507
PaDEL2DVP-0Valence path, order 0PaDEL Chi Path Descriptor20.958690503304734
PaDEL2DVP-1Valence path, order 1PaDEL Chi Path Descriptor12.105542734547354
PaDEL2DVP-2Valence path, order 2PaDEL Chi Path Descriptor8.569403872355549
PaDEL2DVP-3Valence path, order 3PaDEL Chi Path Descriptor6.001890847066084
PaDEL2DVP-4Valence path, order 4PaDEL Chi Path Descriptor4.049726890021127
PaDEL2DVP-5Valence path, order 5PaDEL Chi Path Descriptor2.7212321839826217
PaDEL2DVP-6Valence path, order 6PaDEL Chi Path Descriptor1.403989788468941
PaDEL2DVP-7Valence path, order 7PaDEL Chi Path Descriptor0.8410490750770471
PaDEL2DAVP-0Average valence path, order 0PaDEL Chi Path Descriptor0.5374023205975573
PaDEL2DAVP-1Average valence path, order 1PaDEL Chi Path Descriptor0.28152424964063616
PaDEL2DAVP-2Average valence path, order 2PaDEL Chi Path Descriptor0.14524413342975506
PaDEL2DAVP-3Average valence path, order 3PaDEL Chi Path Descriptor0.07597330186159601
PaDEL2DAVP-4Average valence path, order 4PaDEL Chi Path Descriptor0.03970320480412869
PaDEL2DAVP-5Average valence path, order 5PaDEL Chi Path Descriptor0.02077276476322612
PaDEL2DAVP-6Average valence path, order 6PaDEL Chi Path Descriptor0.010100645960208208
PaDEL2DAVP-7Average valence path, order 7PaDEL Chi Path Descriptor0.005223907298615199
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional Descriptor43.39298432729498
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional Descriptor63.629278951201826
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional Descriptor61.87058823529405
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional Descriptor62.63200000000006
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional Descriptor45.13834251497009
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional Descriptor471.88055808383245
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional Descriptor0.6887775290046823
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional Descriptor1.0099885547809813
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional Descriptor0.9820728291316516
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional Descriptor0.9941587301587311
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional Descriptor0.7164816272217475
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional Descriptor7.490167588632262
PaDEL2DCrippenLogPCrippen's LogPCrippen Descriptor9.443249999999999
PaDEL2DCrippenMRCrippen's molar refractivityCrippen Descriptor157.35439999999977
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix Descriptor530.5587143425803
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix Descriptor773.2145383037503
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix Descriptor1061.1174286851608
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix Descriptor27.2081391970554
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix Descriptor530.5587143425803
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix Descriptor0.12618735499637146
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix Descriptor0.0032355732050351658
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix Descriptor-8.072951374886584
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix Descriptor424.1106677157826
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix Descriptor10.874632505532887
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix Descriptor23.594978276761065
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index Descriptor1228
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type Descriptor3.0
PaDEL2DnwHBdCount of E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHBaCount of E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor6.0
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor30.0
PaDEL2DnHBint2Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type Descriptor2.0
PaDEL2DnHBint3Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHBint4Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type Descriptor3.0
PaDEL2DnHBint5Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHBint6Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type Descriptor1.0
PaDEL2DnHBint7Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type Descriptor1.0
PaDEL2DnHBint8Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHBint9Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type Descriptor4.0
PaDEL2DnHBint10Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHsOHCount of atom-type H E-State: -OHElectrotopological State Atom Type Descriptor1.0
PaDEL2DnHdNHCount of atom-type H E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHsSHCount of atom-type H E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHsNH2Count of atom-type H E-State: -NH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHssNHCount of atom-type H E-State: -NH-Electrotopological State Atom Type Descriptor2.0
PaDEL2DnHaaNHCount of atom-type H E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHsNH3pCount of atom-type H E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHssNH2pCount of atom-type H E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHsssNHpCount of atom-type H E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHtCHCount of atom-type H E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHdCH2Count of atom-type H E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHdsCHCount of atom-type H E-State: =CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnHaaCHCount of atom-type H E-State: :CH:Electrotopological State Atom Type Descriptor18.0
PaDEL2DnHCHnXCount of atom-type H E-State: CHnXElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHCsatsCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHCsatuCount of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHAvinCount of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type Descriptor0.0
PaDEL2DnHotherCount of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type Descriptor18.0
PaDEL2DnHmiscCount of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.0
PaDEL2DnsLiCount of atom-type E-State: -LiElectrotopological State Atom Type Descriptor0.0
PaDEL2DnssBeCount of atom-type E-State: -Be-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssBemCount of atom-type E-State: >Be<-2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsBH2Count of atom-type E-State: -BH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssBHCount of atom-type E-State: -BH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssBCount of atom-type E-State: -B<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssBmCount of atom-type E-State: >B<-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsCH3Count of atom-type E-State: -CH3Electrotopological State Atom Type Descriptor1.0
PaDEL2DndCH2Count of atom-type E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssCH2Count of atom-type E-State: -CH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DntCHCount of atom-type E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DndsCHCount of atom-type E-State: =CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaaCHCount of atom-type E-State: :CH:Electrotopological State Atom Type Descriptor18.0
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnddCCount of atom-type E-State: =C=Electrotopological State Atom Type Descriptor0.0
PaDEL2DntsCCount of atom-type E-State: #C-Electrotopological State Atom Type Descriptor0.0
PaDEL2DndssCCount of atom-type E-State: =C<Electrotopological State Atom Type Descriptor2.0
PaDEL2DnaasCCount of atom-type E-State: :C:-Electrotopological State Atom Type Descriptor8.0
PaDEL2DnaaaCCount of atom-type E-State: ::C:Electrotopological State Atom Type Descriptor2.0
PaDEL2DnssssCCount of atom-type E-State: >C<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsNH3pCount of atom-type E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsNH2Count of atom-type E-State: -NH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssNH2pCount of atom-type E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DndNHCount of atom-type E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DnssNHCount of atom-type E-State: -NH-Electrotopological State Atom Type Descriptor2.0
PaDEL2DnaaNHCount of atom-type E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DntNCount of atom-type E-State: #NElectrotopological State Atom Type Descriptor0.0
PaDEL2DnsssNHpCount of atom-type E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DndsNCount of atom-type E-State: =N-Electrotopological State Atom Type Descriptor2.0
PaDEL2DnaaNCount of atom-type E-State: :N:Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssNCount of atom-type E-State: >N-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnddsNCount of atom-type E-State: -N<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaasNCount of atom-type E-State: :N:-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssNpCount of atom-type E-State: >N<+Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsOHCount of atom-type E-State: -OHElectrotopological State Atom Type Descriptor1.0
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type Descriptor2.0
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type Descriptor1.0
PaDEL2DnaaOCount of atom-type E-State: :O:Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaOmCount of atom-type E-State: :O-0.5Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsOmCount of atom-type E-State: -O-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsFCount of atom-type E-State: -FElectrotopological State Atom Type Descriptor0.0
PaDEL2DnsSiH3Count of atom-type E-State: -SiH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssSiH2Count of atom-type E-State: -SiH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssSiHCount of atom-type E-State: >SiH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssSiCount of atom-type E-State: >Si<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsPH2Count of atom-type E-State: -PH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssPHCount of atom-type E-State: -PH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssPCount of atom-type E-State: >P-Electrotopological State Atom Type Descriptor0.0
PaDEL2DndsssPCount of atom-type E-State: ->P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DnddsPCount of atom-type E-State: -=P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssssPCount of atom-type E-State: ->P<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsSHCount of atom-type E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DndSCount of atom-type E-State: =SElectrotopological State Atom Type Descriptor0.0
PaDEL2DnssSCount of atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaaSCount of atom-type E-State: aSaElectrotopological State Atom Type Descriptor0.0
PaDEL2DndssSCount of atom-type E-State: >S=Electrotopological State Atom Type Descriptor0.0
PaDEL2DnddssSCount of atom-type E-State: >S==Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssssSCount of atom-type E-State: >S<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnSmCount of atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsClCount of atom-type E-State: -ClElectrotopological State Atom Type Descriptor0.0
PaDEL2DnsGeH3Count of atom-type E-State: -GeH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssGeH2Count of atom-type E-State: -GeH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssGeHCount of atom-type E-State: >GeH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssGeCount of atom-type E-State: >Ge<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsAsH2Count of atom-type E-State: -AsH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssAsHCount of atom-type E-State: -AsH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssAsCount of atom-type E-State: >As-Electrotopological State Atom Type Descriptor0.0
PaDEL2DndsssAsCount of atom-type E-State: ->As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DnddsAsCount of atom-type E-State: -=As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssssAsCount of atom-type E-State: ->As<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsSeHCount of atom-type E-State: -SeHElectrotopological State Atom Type Descriptor0.0
PaDEL2DndSeCount of atom-type E-State: =SeElectrotopological State Atom Type Descriptor0.0
PaDEL2DnssSeCount of atom-type E-State: -Se-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnaaSeCount of atom-type E-State: aSeaElectrotopological State Atom Type Descriptor0.0
PaDEL2DndssSeCount of atom-type E-State: >Se=Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssssSeCount of atom-type E-State: >Se<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnddssSeCount of atom-type E-State: -=Se=-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsBrCount of atom-type E-State: -BrElectrotopological State Atom Type Descriptor0.0
PaDEL2DnsSnH3Count of atom-type E-State: -SnH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssSnH2Count of atom-type E-State: -SnH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssSnHCount of atom-type E-State: >SnH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssSnCount of atom-type E-State: >Sn<Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsICount of atom-type E-State: -IElectrotopological State Atom Type Descriptor0.0
PaDEL2DnsPbH3Count of atom-type E-State: -PbH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssPbH2Count of atom-type E-State: -PbH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnsssPbHCount of atom-type E-State: >PbH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DnssssPbCount of atom-type E-State: >Pb<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHBdSum of E-States for (strong) hydrogen bond donorsElectrotopological State Atom Type Descriptor1.2624797949028141
PaDEL2DSwHBdSum of E-States for weak hydrogen bond donorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHBaSum of E-States for (strong) hydrogen bond acceptorsElectrotopological State Atom Type Descriptor48.07551935336201
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type Descriptor34.28722232530364
PaDEL2DSHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type Descriptor12.062814475937145
PaDEL2DSHBint3Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHBint4Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4Electrotopological State Atom Type Descriptor10.438081633538419
PaDEL2DSHBint5Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHBint6Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6Electrotopological State Atom Type Descriptor2.522791033364227
PaDEL2DSHBint7Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7Electrotopological State Atom Type Descriptor1.7937536652099206
PaDEL2DSHBint8Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHBint9Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9Electrotopological State Atom Type Descriptor12.89314447406012
PaDEL2DSHBint10Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHsOHSum of atom-type H E-State: -OHElectrotopological State Atom Type Descriptor0.3309036469336583
PaDEL2DSHdNHSum of atom-type H E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHsSHSum of atom-type H E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHsNH2Sum of atom-type H E-State: -NH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHssNHSum of atom-type H E-State: -NH-Electrotopological State Atom Type Descriptor0.931576147969156
PaDEL2DSHaaNHSum of atom-type H E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHsNH3pSum of atom-type H E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHssNH2pSum of atom-type H E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHsssNHpSum of atom-type H E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHtCHSum of atom-type H E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHdCH2Sum of atom-type H E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHdsCHSum of atom-type H E-State: =CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSHaaCHSum of atom-type H E-State: :CH:Electrotopological State Atom Type Descriptor10.088680645498073
PaDEL2DSHCHnXSum of atom-type H E-State: CHnXElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHCsatsSum of atom-type H E-State: H on C sp3 bonded to saturated CElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHCsatuSum of atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHAvinSum of atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type Descriptor0.0
PaDEL2DSHotherSum of atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type Descriptor10.088680645498073
PaDEL2DSHmiscSum of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.0
PaDEL2DSsLiSum of atom-type E-State: -LiElectrotopological State Atom Type Descriptor0.0
PaDEL2DSssBeSum of atom-type E-State: -Be-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssBemSum of atom-type E-State: >Be<-2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsBH2Sum of atom-type E-State: -BH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssBHSum of atom-type E-State: -BH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssBSum of atom-type E-State: -B<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssBmSum of atom-type E-State: >B<-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsCH3Sum of atom-type E-State: -CH3Electrotopological State Atom Type Descriptor1.485593026351955
PaDEL2DSdCH2Sum of atom-type E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssCH2Sum of atom-type E-State: -CH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DStCHSum of atom-type E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSdsCHSum of atom-type E-State: =CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaaCHSum of atom-type E-State: :CH:Electrotopological State Atom Type Descriptor31.68839516277725
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSddCSum of atom-type E-State: =C=Electrotopological State Atom Type Descriptor0.0
PaDEL2DStsCSum of atom-type E-State: #C-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSdssCSum of atom-type E-State: =C<Electrotopological State Atom Type Descriptor-0.8136624895708164
PaDEL2DSaasCSum of atom-type E-State: :C:-Electrotopological State Atom Type Descriptor2.1093697847575616
PaDEL2DSaaaCSum of atom-type E-State: ::C:Electrotopological State Atom Type Descriptor1.3031198673396414
PaDEL2DSssssCSum of atom-type E-State: >C<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsNH3pSum of atom-type E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsNH2Sum of atom-type E-State: -NH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssNH2pSum of atom-type E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSdNHSum of atom-type E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSssNHSum of atom-type E-State: -NH-Electrotopological State Atom Type Descriptor5.620545659310488
PaDEL2DSaaNHSum of atom-type E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DStNSum of atom-type E-State: #NElectrotopological State Atom Type Descriptor0.0
PaDEL2DSsssNHpSum of atom-type E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSdsNSum of atom-type E-State: =N-Electrotopological State Atom Type Descriptor8.651665294982394
PaDEL2DSaaNSum of atom-type E-State: :N:Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssNSum of atom-type E-State: >N-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSddsNSum of atom-type E-State: -N<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaasNSum of atom-type E-State: :N:-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssNpSum of atom-type E-State: >N<+Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsOHSum of atom-type E-State: -OHElectrotopological State Atom Type Descriptor11.136755838625808
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type Descriptor25.897444522064593
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type Descriptor5.420773333361128
PaDEL2DSaaOSum of atom-type E-State: :O:Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaOmSum of atom-type E-State: :O-0.5Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsOmSum of atom-type E-State: -O-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsFSum of atom-type E-State: -FElectrotopological State Atom Type Descriptor0.0
PaDEL2DSsSiH3Sum of atom-type E-State: -SiH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssSiH2Sum of atom-type E-State: -SiH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssSiHSum of atom-type E-State: >SiH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssSiSum of atom-type E-State: >Si<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsPH2Sum of atom-type E-State: -PH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssPHSum of atom-type E-State: -PH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssPSum of atom-type E-State: >P-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSdsssPSum of atom-type E-State: ->P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DSddsPSum of atom-type E-State: -=P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssssPSum of atom-type E-State: ->P<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsSHSum of atom-type E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSdSSum of atom-type E-State: =SElectrotopological State Atom Type Descriptor0.0
PaDEL2DSssSSum of atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaaSSum of atom-type E-State: aSaElectrotopological State Atom Type Descriptor0.0
PaDEL2DSdssSSum of atom-type E-State: >S=Electrotopological State Atom Type Descriptor0.0
PaDEL2DSddssSSum of atom-type E-State: >S==Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssssSSum of atom-type E-State: >S<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSSmSum of atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsClSum of atom-type E-State: -ClElectrotopological State Atom Type Descriptor0.0
PaDEL2DSsGeH3Sum of atom-type E-State: -GeH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssGeH2Sum of atom-type E-State: -GeH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssGeHSum of atom-type E-State: >GeH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssGeSum of atom-type E-State: >Ge<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsAsH2Sum of atom-type E-State: -AsH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssAsHSum of atom-type E-State: -AsH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssAsSum of atom-type E-State: >As-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSdsssAsSum of atom-type E-State: ->As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DSddsAsSum of atom-type E-State: -=As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssssAsSum of atom-type E-State: ->As<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsSeHSum of atom-type E-State: -SeHElectrotopological State Atom Type Descriptor0.0
PaDEL2DSdSeSum of atom-type E-State: =SeElectrotopological State Atom Type Descriptor0.0
PaDEL2DSssSeSum of atom-type E-State: -Se-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSaaSeSum of atom-type E-State: aSeaElectrotopological State Atom Type Descriptor0.0
PaDEL2DSdssSeSum of atom-type E-State: >Se=Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssssSeSum of atom-type E-State: >Se<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSddssSeSum of atom-type E-State: -=Se=-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsBrSum of atom-type E-State: -BrElectrotopological State Atom Type Descriptor0.0
PaDEL2DSsSnH3Sum of atom-type E-State: -SnH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssSnH2Sum of atom-type E-State: -SnH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssSnHSum of atom-type E-State: >SnH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssSnSum of atom-type E-State: >Sn<Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsISum of atom-type E-State: -IElectrotopological State Atom Type Descriptor0.0
PaDEL2DSsPbH3Sum of atom-type E-State: -PbH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssPbH2Sum of atom-type E-State: -PbH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSsssPbHSum of atom-type E-State: >PbH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DSssssPbSum of atom-type E-State: >Pb<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBdMinimum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type Descriptor0.3309036469336583
PaDEL2DminwHBdMinimum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor2.7871822640493464
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor-0.48790367999610074
PaDEL2DminHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type Descriptor5.971048008959047
PaDEL2DminHBint3Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint4Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type Descriptor0.9222887758427394
PaDEL2DminHBint5Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint6Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type Descriptor2.522791033364227
PaDEL2DminHBint7Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type Descriptor1.7937536652099206
PaDEL2DminHBint8Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHBint9Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type Descriptor0.9375702805802442
PaDEL2DminHBint10Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHsOHMinimum atom-type H E-State: -OHElectrotopological State Atom Type Descriptor0.3309036469336583
PaDEL2DminHdNHMinimum atom-type H E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHsSHMinimum atom-type H E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHsNH2Minimum atom-type H E-State: -NH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHssNHMinimum atom-type H E-State: -NH-Electrotopological State Atom Type Descriptor0.4653931972838977
PaDEL2DminHaaNHMinimum atom-type H E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHsNH3pMinimum atom-type H E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHssNH2pMinimum atom-type H E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHsssNHpMinimum atom-type H E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHtCHMinimum atom-type H E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHdCH2Minimum atom-type H E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHdsCHMinimum atom-type H E-State: =CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminHaaCHMinimum atom-type H E-State: :CH:Electrotopological State Atom Type Descriptor0.5027119737788366
PaDEL2DminHCHnXMinimum atom-type H E-State: CHnXElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHCsatsMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHCsatuMinimum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHAvinMinimum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHotherMinimum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type Descriptor0.5027119737788366
PaDEL2DminHmiscMinimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.0
PaDEL2DminsLiMinimum atom-type E-State: -LiElectrotopological State Atom Type Descriptor0.0
PaDEL2DminssBeMinimum atom-type E-State: -Be-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssBemMinimum atom-type E-State: >Be<-2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsBH2Minimum atom-type E-State: -BH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssBHMinimum atom-type E-State: -BH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssBMinimum atom-type E-State: -B<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssBmMinimum atom-type E-State: >B<-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsCH3Minimum atom-type E-State: -CH3Electrotopological State Atom Type Descriptor1.485593026351955
PaDEL2DmindCH2Minimum atom-type E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssCH2Minimum atom-type E-State: -CH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmintCHMinimum atom-type E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmindsCHMinimum atom-type E-State: =CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaaCHMinimum atom-type E-State: :CH:Electrotopological State Atom Type Descriptor1.5474280360292263
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminddCMinimum atom-type E-State: =C=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmintsCMinimum atom-type E-State: #C-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmindssCMinimum atom-type E-State: =C<Electrotopological State Atom Type Descriptor-0.48790367999610074
PaDEL2DminaasCMinimum atom-type E-State: :C:-Electrotopological State Atom Type Descriptor-0.31683036347406657
PaDEL2DminaaaCMinimum atom-type E-State: ::C:Electrotopological State Atom Type Descriptor0.603660366768648
PaDEL2DminssssCMinimum atom-type E-State: >C<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsNH3pMinimum atom-type E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsNH2Minimum atom-type E-State: -NH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssNH2pMinimum atom-type E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmindNHMinimum atom-type E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DminssNHMinimum atom-type E-State: -NH-Electrotopological State Atom Type Descriptor2.7871822640493464
PaDEL2DminaaNHMinimum atom-type E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DmintNMinimum atom-type E-State: #NElectrotopological State Atom Type Descriptor0.0
PaDEL2DminsssNHpMinimum atom-type E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmindsNMinimum atom-type E-State: =N-Electrotopological State Atom Type Descriptor4.321059877271998
PaDEL2DminaaNMinimum atom-type E-State: :N:Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssNMinimum atom-type E-State: >N-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminddsNMinimum atom-type E-State: -N<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaasNMinimum atom-type E-State: :N:-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssNpMinimum atom-type E-State: >N<+Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsOHMinimum atom-type E-State: -OHElectrotopological State Atom Type Descriptor11.136755838625808
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type Descriptor12.830114500613568
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type Descriptor5.420773333361128
PaDEL2DminaaOMinimum atom-type E-State: :O:Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaOmMinimum atom-type E-State: :O-0.5Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsOmMinimum atom-type E-State: -O-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsFMinimum atom-type E-State: -FElectrotopological State Atom Type Descriptor0.0
PaDEL2DminsSiH3Minimum atom-type E-State: -SiH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssSiH2Minimum atom-type E-State: -SiH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssSiHMinimum atom-type E-State: >SiH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssSiMinimum atom-type E-State: >Si<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsPH2Minimum atom-type E-State: -PH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssPHMinimum atom-type E-State: -PH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssPMinimum atom-type E-State: >P-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmindsssPMinimum atom-type E-State: ->P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DminddsPMinimum atom-type E-State: -=P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssssPMinimum atom-type E-State: ->P<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsSHMinimum atom-type E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmindSMinimum atom-type E-State: =SElectrotopological State Atom Type Descriptor0.0
PaDEL2DminssSMinimum atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaaSMinimum atom-type E-State: aSaElectrotopological State Atom Type Descriptor0.0
PaDEL2DmindssSMinimum atom-type E-State: >S=Electrotopological State Atom Type Descriptor0.0
PaDEL2DminddssSMinimum atom-type E-State: >S==Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssssSMinimum atom-type E-State: >S<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminSmMinimum atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsClMinimum atom-type E-State: -ClElectrotopological State Atom Type Descriptor0.0
PaDEL2DminsGeH3Minimum atom-type E-State: -GeH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssGeH2Minimum atom-type E-State: -GeH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssGeHMinimum atom-type E-State: >GeH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssGeMinimum atom-type E-State: >Ge<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsAsH2Minimum atom-type E-State: -AsH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssAsHMinimum atom-type E-State: -AsH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssAsMinimum atom-type E-State: >As-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmindsssAsMinimum atom-type E-State: ->As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DminddsAsMinimum atom-type E-State: -=As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssssAsMinimum atom-type E-State: ->As<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsSeHMinimum atom-type E-State: -SeHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmindSeMinimum atom-type E-State: =SeElectrotopological State Atom Type Descriptor0.0
PaDEL2DminssSeMinimum atom-type E-State: -Se-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminaaSeMinimum atom-type E-State: aSeaElectrotopological State Atom Type Descriptor0.0
PaDEL2DmindssSeMinimum atom-type E-State: >Se=Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssssSeMinimum atom-type E-State: >Se<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminddssSeMinimum atom-type E-State: -=Se=-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsBrMinimum atom-type E-State: -BrElectrotopological State Atom Type Descriptor0.0
PaDEL2DminsSnH3Minimum atom-type E-State: -SnH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssSnH2Minimum atom-type E-State: -SnH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssSnHMinimum atom-type E-State: >SnH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssSnMinimum atom-type E-State: >Sn<Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsIMinimum atom-type E-State: -IElectrotopological State Atom Type Descriptor0.0
PaDEL2DminsPbH3Minimum atom-type E-State: -PbH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssPbH2Minimum atom-type E-State: -PbH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminsssPbHMinimum atom-type E-State: >PbH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DminssssPbMinimum atom-type E-State: >Pb<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBdMaximum E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type Descriptor0.4661829506852582
PaDEL2DmaxwHBdMaximum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor13.067330021451024
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor1.8620451942887217
PaDEL2DmaxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type Descriptor6.091766466978097
PaDEL2DmaxHBint3Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBint4Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4Electrotopological State Atom Type Descriptor5.1917656979118565
PaDEL2DmaxHBint5Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBint6Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6Electrotopological State Atom Type Descriptor2.522791033364227
PaDEL2DmaxHBint7Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type Descriptor1.7937536652099206
PaDEL2DmaxHBint8Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBint9Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9Electrotopological State Atom Type Descriptor5.18297040710818
PaDEL2DmaxHBint10Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 10Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHsOHMaximum atom-type H E-State: -OHElectrotopological State Atom Type Descriptor0.3309036469336583
PaDEL2DmaxHdNHMaximum atom-type H E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHsSHMaximum atom-type H E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHsNH2Maximum atom-type H E-State: -NH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHssNHMaximum atom-type H E-State: -NH-Electrotopological State Atom Type Descriptor0.4661829506852582
PaDEL2DmaxHaaNHMaximum atom-type H E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHsNH3pMaximum atom-type H E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHssNH2pMaximum atom-type H E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHsssNHpMaximum atom-type H E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHtCHMaximum atom-type H E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHdCH2Maximum atom-type H E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHdsCHMaximum atom-type H E-State: =CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHaaCHMaximum atom-type H E-State: :CH:Electrotopological State Atom Type Descriptor0.6825437767699672
PaDEL2DmaxHCHnXMaximum atom-type H E-State: CHnXElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHCsatsMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHCsatuMaximum atom-type H E-State: H on C sp3 bonded to unsaturated CElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHAvinMaximum atom-type H E-State: H on C vinyl bonded to C aromaticElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHotherMaximum atom-type H E-State: H on aaCH, dCH2 or dsCHElectrotopological State Atom Type Descriptor0.6825437767699672
PaDEL2DmaxHmiscMaximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or PbElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsLiMaximum atom-type E-State: -LiElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssBeMaximum atom-type E-State: -Be-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssBemMaximum atom-type E-State: >Be<-2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsBH2Maximum atom-type E-State: -BH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssBHMaximum atom-type E-State: -BH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssBMaximum atom-type E-State: -B<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssBmMaximum atom-type E-State: >B<-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsCH3Maximum atom-type E-State: -CH3Electrotopological State Atom Type Descriptor1.485593026351955
PaDEL2DmaxdCH2Maximum atom-type E-State: =CH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssCH2Maximum atom-type E-State: -CH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxtCHMaximum atom-type E-State: #CHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdsCHMaximum atom-type E-State: =CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaaCHMaximum atom-type E-State: :CH:Electrotopological State Atom Type Descriptor1.8620451942887217
PaDEL2DmaxsssCHMaximum atom-type E-State: >CH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxddCMaximum atom-type E-State: =C=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxtsCMaximum atom-type E-State: #C-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdssCMaximum atom-type E-State: =C<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaasCMaximum atom-type E-State: :C:-Electrotopological State Atom Type Descriptor0.6560007144560978
PaDEL2DmaxaaaCMaximum atom-type E-State: ::C:Electrotopological State Atom Type Descriptor0.6994595005709934
PaDEL2DmaxssssCMaximum atom-type E-State: >C<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsNH3pMaximum atom-type E-State: -NH3+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsNH2Maximum atom-type E-State: -NH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssNH2pMaximum atom-type E-State: -NH2-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdNHMaximum atom-type E-State: =NHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssNHMaximum atom-type E-State: -NH-Electrotopological State Atom Type Descriptor2.8333633952611414
PaDEL2DmaxaaNHMaximum atom-type E-State: :NH:Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxtNMaximum atom-type E-State: #NElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssNHpMaximum atom-type E-State: >NH-+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdsNMaximum atom-type E-State: =N-Electrotopological State Atom Type Descriptor4.330605417710396
PaDEL2DmaxaaNMaximum atom-type E-State: :N:Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssNMaximum atom-type E-State: >N-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxddsNMaximum atom-type E-State: -N<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaasNMaximum atom-type E-State: :N:-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssNpMaximum atom-type E-State: >N<+Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsOHMaximum atom-type E-State: -OHElectrotopological State Atom Type Descriptor11.136755838625808
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type Descriptor13.067330021451024
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type Descriptor5.420773333361128
PaDEL2DmaxaaOMaximum atom-type E-State: :O:Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaOmMaximum atom-type E-State: :O-0.5Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsOmMaximum atom-type E-State: -O-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsFMaximum atom-type E-State: -FElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsSiH3Maximum atom-type E-State: -SiH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssSiH2Maximum atom-type E-State: -SiH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssSiHMaximum atom-type E-State: >SiH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssSiMaximum atom-type E-State: >Si<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsPH2Maximum atom-type E-State: -PH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssPHMaximum atom-type E-State: -PH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssPMaximum atom-type E-State: >P-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdsssPMaximum atom-type E-State: ->P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxddsPMaximum atom-type E-State: -=P=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssssPMaximum atom-type E-State: ->P<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsSHMaximum atom-type E-State: -SHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdSMaximum atom-type E-State: =SElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssSMaximum atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaaSMaximum atom-type E-State: aSaElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdssSMaximum atom-type E-State: >S=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxddssSMaximum atom-type E-State: >S==Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssssSMaximum atom-type E-State: >S<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxSmMaximum atom-type E-State: -S-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsClMaximum atom-type E-State: -ClElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsGeH3Maximum atom-type E-State: -GeH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssGeH2Maximum atom-type E-State: -GeH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssGeHMaximum atom-type E-State: >GeH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssGeMaximum atom-type E-State: >Ge<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsAsH2Maximum atom-type E-State: -AsH2Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssAsHMaximum atom-type E-State: -AsH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssAsMaximum atom-type E-State: >As-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdsssAsMaximum atom-type E-State: ->As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxddsAsMaximum atom-type E-State: -=As=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssssAsMaximum atom-type E-State: ->As<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsSeHMaximum atom-type E-State: -SeHElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdSeMaximum atom-type E-State: =SeElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssSeMaximum atom-type E-State: -Se-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxaaSeMaximum atom-type E-State: aSeaElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxdssSeMaximum atom-type E-State: >Se=Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssssSeMaximum atom-type E-State: >Se<<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxddssSeMaximum atom-type E-State: -=Se=-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsBrMaximum atom-type E-State: -BrElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsSnH3Maximum atom-type E-State: -SnH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssSnH2Maximum atom-type E-State: -SnH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssSnHMaximum atom-type E-State: >SnH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssSnMaximum atom-type E-State: >Sn<Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsIMaximum atom-type E-State: -IElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsPbH3Maximum atom-type E-State: -PbH3Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssPbH2Maximum atom-type E-State: -PbH2-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxsssPbHMaximum atom-type E-State: >PbH-Electrotopological State Atom Type Descriptor0.0
PaDEL2DmaxssssPbMaximum atom-type E-State: >Pb<Electrotopological State Atom Type Descriptor0.0
PaDEL2DsumISum of the intrinsic state values IElectrotopological State Atom Type Descriptor92.5
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type Descriptor2.371794871794872
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type Descriptor0.7026113358608468
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type Descriptor13.067330021451024
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type Descriptor0.006131194258066963
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type Descriptor-0.48790367999610074
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type Descriptor11.088448744726879
PaDEL2DMAXDNMaximum negative intrinsic state di€fference in the molecule (related to the nucleophilicity of the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type Descriptor2.1545703466627675
PaDEL2DMAXDPMaximum positive intrinsic state di€fference in the molecule (related to the electrophilicity of the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type Descriptor6.067330021451023
PaDEL2DDELSSum of all atoms intrinsic state differences (measure of total charge transfer in the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type Descriptor44.4543692966888
PaDEL2DMAXDN2Maximum negative intrinsic state di€fference in the molecule (related to the nucleophilicity of the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type Descriptor2.1545703466627675
PaDEL2DMAXDP2Maximum positive intrinsic state di€fference in the molecule (related to the electrophilicity of the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type Descriptor6.067330021451023
PaDEL2DDELS2Sum of all atoms intrinsic state differences (measure of total charge transfer in the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.Electrotopological State Atom Type Descriptor44.4543692966888
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom Descriptor18.43332
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom Descriptor0.47265
PaDEL2DETA_dAlpha_AA measure of count of non-hydrogen heteroatomsExtended Topochemical Atom Descriptor0.0
PaDEL2DETA_dAlpha_BA measure of count of hydrogen bond acceptor atoms and/or polar surface areaExtended Topochemical Atom Descriptor0.02735
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom Descriptor0.62169
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom Descriptor0.81966
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom Descriptor0.44312
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom Descriptor0.52271
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom Descriptor0.78254
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom Descriptor0.17857
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom Descriptor0.09898
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom Descriptor-0.07959
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom Descriptor0.03712
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom Descriptor0.57664
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom Descriptor0.13765
PaDEL2DETA_dPsi_BA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom Descriptor0.0
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom Descriptor0.08137
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom Descriptor0.3255
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom Descriptor0.0
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom Descriptor59.75
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom Descriptor1.53205
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom Descriptor24.25
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom Descriptor0.62179
PaDEL2DETA_Beta_nsA measure of electron-richness of the moleculeExtended Topochemical Atom Descriptor35.5
PaDEL2DETA_BetaP_nsA measure of electron-richness of the molecule relative to molecular sizeExtended Topochemical Atom Descriptor0.91026
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom Descriptor11.25
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom Descriptor0.28846
PaDEL2DETA_Beta_ns_dA measure of lone electrons entering into resonanceExtended Topochemical Atom Descriptor3.0
PaDEL2DETA_BetaP_ns_dA measure of lone electrons entering into resonance relative to molecular sizeExtended Topochemical Atom Descriptor0.07692
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom Descriptor27.88709
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom Descriptor0.71505
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom Descriptor80.6769
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom Descriptor52.78981
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom Descriptor1.35358
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom Descriptor6.79744
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom Descriptor0.17429
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom Descriptor19.02914
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom Descriptor12.2317
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom Descriptor0.31363
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom Descriptor0.38486
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom Descriptor0.00987
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom Descriptor0.81486
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom Descriptor0.02089
PaDEL2DFMFComplexity of a moleculeFMFDescriptor0.5396825396825397
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity Descriptor367.08
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count Descriptor6
PaDEL2DnHBAcc2Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge <= 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4; any fluorine)PaDEL HBond Acceptor Count Descriptor8
PaDEL2DnHBAcc3Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge <= 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4, or a nitrogen in an amide bond; any fluorine)PaDEL HBond Acceptor Count Descriptor6
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptors (using Lipinski's definition: any nitrogen; any oxygen)PaDEL HBond Acceptor Count Descriptor8
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count Descriptor3
PaDEL2DnHBDon_LipinskiNumber of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor)PaDEL HBond Donor Count Descriptor3
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio Descriptor0.03225806451612903
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content Descriptor1.5388801514475219
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content Descriptor3.138038851212825
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content Descriptor3.9365112722254936
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content Descriptor4.873950161526474
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content Descriptor5.235138852037005
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content Descriptor5.254902542478854
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content Descriptor96.94944954119387
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content Descriptor197.69644762640797
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content Descriptor248.0002101502061
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content Descriptor307.05886017616785
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content Descriptor329.8137476783313
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content Descriptor331.0588601761678
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content Descriptor0.2574549245045982
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content Descriptor0.5249944609211791
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content Descriptor0.6585790397315912
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content Descriptor0.8154127335352561
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content Descriptor0.8758396660418806
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content Descriptor0.879146134986751
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content Descriptor4.438399772052395
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content Descriptor2.8392410722870918
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content Descriptor2.040768651274423
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content Descriptor1.103329761973443
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content Descriptor0.7421410714629122
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content Descriptor0.7223773810210625
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content Descriptor0.24041698750404022
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content Descriptor0.4902512041432058
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content Descriptor0.6149953785900291
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content Descriptor0.7614500804216685
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content Descriptor0.817878059437052
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content Descriptor0.820965711788356
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content Descriptor14.150885587950144
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content Descriptor28.92367033860502
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content Descriptor38.505339390757044
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content Descriptor43.134994767221
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content Descriptor44.736295914411855
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content Descriptor44.27554432872992
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content Descriptor121.51781159318004
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content Descriptor88.78788502454171
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content Descriptor57.399848541955045
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content Descriptor41.05876177768212
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content Descriptor36.682000337023354
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content Descriptor37.728946740690894
PaDEL2DKier1First kappa shape index Kappa Shape Indices Descriptor30.457544618712816
PaDEL2DKier2Second kappa shape index Kappa Shape Indices Descriptor14.944556162022407
PaDEL2DKier3Third kappa (κ) shape index Kappa Shape Indices Descriptor7.891043102066976
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain Descriptor3
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System Descriptor38
PaDEL2DMLogPMannhold LogPMannhold Log PDescriptor3.99
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMc Gowan Volume Descriptor3.836500000000009
PaDEL2DMDEC-11Molecular distance edge between all primary carbonsMDEDescriptor0.0
PaDEL2DMDEC-12Molecular distance edge between all primary and secondary carbonsMDEDescriptor2.064215704983336
PaDEL2DMDEC-13Molecular distance edge between all primary and tertiary carbonsMDEDescriptor1.9654899618069466
PaDEL2DMDEC-14Molecular distance edge between all primary and quaternary carbons MDEDescriptor0.0
PaDEL2DMDEC-22Molecular distance edge between all secondary carbons MDEDescriptor21.602575774060497
PaDEL2DMDEC-23Molecular distance edge between all secondary and tertiary carbonsMDEDescriptor36.95905998619375
PaDEL2DMDEC-24Molecular distance edge between all secondary and quaternary carbons MDEDescriptor0.0
PaDEL2DMDEC-33Molecular distance edge between all tertiary carbonsMDEDescriptor15.850922387529902
PaDEL2DMDEC-34Molecular distance edge between all tertiary and quaternary carbons MDEDescriptor0.0
PaDEL2DMDEC-44Molecular distance edge between all quaternary carbons MDEDescriptor0.0
PaDEL2DMDEO-11Molecular distance edge between all primary oxygens MDEDescriptor0.40852897032162183
PaDEL2DMDEO-12Molecular distance edge between all primary and secondary oxygens MDEDescriptor0.41491326668312184
PaDEL2DMDEO-22Molecular distance edge between all secondary oxygens MDEDescriptor0.0
PaDEL2DMDEN-11Molecular distance edge between all primary nitrogensMDEDescriptor0.0
PaDEL2DMDEN-12Molecular distance edge between all primary and secondary nitrogens MDEDescriptor0.0
PaDEL2DMDEN-13Molecular distance edge between all primary and tertiary niroqens MDEDescriptor0.0
PaDEL2DMDEN-22Molecular distance edge between all secondary nitroqens MDEDescriptor1.29482790773499
PaDEL2DMDEN-23Molecular distance edge between all secondary and tertiary nitrogens MDEDescriptor0.0
PaDEL2DMDEN-33Molecular distance edge between all tertiary nitrogensMDEDescriptor0.0
PaDEL2DMLFER_AOverall or summation solute hydrogen bond acidityMLFERDescriptor-0.05399999999999994
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFERDescriptor1.5520000000000003
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFERDescriptor1.526
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFERDescriptor3.9559999999999995
PaDEL2DMLFER_EExcessive molar refractionMLFERDescriptor4.1930000000000005
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFERDescriptor20.973
PaDEL2DMPC2Molecular path count of order 2Path Count Descriptor59.0
PaDEL2DMPC3Molecular path count of order 3Path Count Descriptor79.0
PaDEL2DMPC4Molecular path count of order 4Path Count Descriptor102.0
PaDEL2DMPC5Molecular path count of order 5Path Count Descriptor131.0
PaDEL2DMPC6Molecular path count of order 6Path Count Descriptor139.0
PaDEL2DMPC7Molecular path count of order 7Path Count Descriptor161.0
PaDEL2DMPC8Molecular path count of order 8Path Count Descriptor182.0
PaDEL2DMPC9Molecular path count of order 9Path Count Descriptor208.0
PaDEL2DMPC10Molecular path count of order 10Path Count Descriptor224.0
PaDEL2DTPCTotal path count (up to order 10)Path Count Descriptor1367.0
PaDEL2DpiPC1Conventional bond order ID number of order 1 (ln(1+x)Path Count Descriptor4.119037174812473
PaDEL2DpiPC2Conventional bond order ID number of order 2 (ln(1+x)Path Count Descriptor4.736198448394496
PaDEL2DpiPC3Conventional bond order ID number of order 3 (ln(1+x)Path Count Descriptor5.357764825191457
PaDEL2DpiPC4Conventional bond order ID number of order 4 (ln(1+x)Path Count Descriptor5.957131868027477
PaDEL2DpiPC5Conventional bond order ID number of order 5 (ln(1+x)Path Count Descriptor6.554289465984353
PaDEL2DpiPC6Conventional bond order ID number of order 6 (ln(1+x)Path Count Descriptor6.836259277277067
PaDEL2DpiPC7Conventional bond order ID number of order 7 (ln(1+x)Path Count Descriptor7.277182935313498
PaDEL2DpiPC8Conventional bond order ID number of order 8 (ln(1+x)Path Count Descriptor7.6999556256252415
PaDEL2DpiPC9Conventional bond order ID number of order 9 (ln(1+x)Path Count Descriptor8.144151785689735
PaDEL2DpiPC10Conventional bond order ID number of order 10 (ln(1+x)Path Count Descriptor8.488554571146125
PaDEL2DTpiPCTotal conventional bond order (up to order 10) (ln(1+x))Path Count Descriptor9.574613815465005
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count Descriptor10.52939117364667
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number Descriptor0.47368421052631576
PaDEL2DnRingNumber of ringsRing Count Descriptor5.0
PaDEL2Dn3RingNumber of 3-membered ringsRing Count Descriptor0.0
PaDEL2Dn4RingNumber of 4-membered ringsRing Count Descriptor0.0
PaDEL2Dn5RingNumber of 5-membered ringsRing Count Descriptor0.0
PaDEL2Dn6RingNumber of 6-membered ringsRing Count Descriptor5.0
PaDEL2Dn7RingNumber of 7-membered ringsRing Count Descriptor0.0
PaDEL2Dn8RingNumber of 8-membered ringsRing Count Descriptor0.0
PaDEL2Dn9RingNumber of 9-membered ringsRing Count Descriptor0.0
PaDEL2Dn10RingNumber of 10-membered ringsRing Count Descriptor0.0
PaDEL2Dn11RingNumber of 11-membered ringsRing Count Descriptor0.0
PaDEL2Dn12RingNumber of 12-membered ringsRing Count Descriptor0.0
PaDEL2DnG12RingNumber of >12-membered ringsRing Count Descriptor0.0
PaDEL2DnFRingNumber of fused ringsRing Count Descriptor1.0
PaDEL2DnF4RingNumber of 4-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF5RingNumber of 5-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF6RingNumber of 6-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF7RingNumber of 7-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF8RingNumber of 8-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF9RingNumber of 9-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF10RingNumber of 10-membered fused ringsRing Count Descriptor1.0
PaDEL2DnF11RingNumber of 11-membered fused ringsRing Count Descriptor0.0
PaDEL2DnF12RingNumber of 12-membered fused ringsRing Count Descriptor0.0
PaDEL2DnFG12RingNumber of >12-membered fused ringsRing Count Descriptor0.0
PaDEL2DnTRingNumber of rings (includes counts from fused rings)Ring Count Descriptor6.0
PaDEL2DnT4RingNumber of 4-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnT5RingNumber of 5-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnT6RingNumber of 6-membered rings (includes counts from fused rings)Ring Count Descriptor5.0
PaDEL2DnT7RingNumber of 7-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnT8RingNumber of 8-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnT9RingNumber of 9-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnT10RingNumber of 10-membered rings (includes counts from fused rings)Ring Count Descriptor1.0
PaDEL2DnT11RingNumber of 11-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnT12RingNumber of 12-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnTG12RingNumber of >12-membered rings (includes counts from fused rings)Ring Count Descriptor0.0
PaDEL2DnHeteroRingNumber of rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn3HeteroRingNumber of 3-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn4HeteroRingNumber of 4-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn5HeteroRingNumber of 5-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn6HeteroRingNumber of 6-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn7HeteroRingNumber of 7-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn8HeteroRingNumber of 8-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn9HeteroRingNumber of 9-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn10HeteroRingNumber of 10-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn11HeteroRingNumber of 11-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2Dn12HeteroRingNumber of 12-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnG12HeteroRingNumber of >12-membered rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnFHeteroRingNumber of fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF4HeteroRingNumber of 4-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF5HeteroRingNumber of 5-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF6HeteroRingNumber of 6-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF7HeteroRingNumber of 7-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF8HeteroRingNumber of 8-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF9HeteroRingNumber of 9-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF10HeteroRingNumber of 10-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF11HeteroRingNumber of 11-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnF12HeteroRingNumber of 12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnFG12HeteroRingNumber of >12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnTHeteroRingNumber of rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT4HeteroRingNumber of 4-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT5HeteroRingNumber of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT6HeteroRingNumber of 6-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT7HeteroRingNumber of 7-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT8HeteroRingNumber of 8-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT9HeteroRingNumber of 9-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT10HeteroRingNumber of 10-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT11HeteroRingNumber of 11-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnT12HeteroRingNumber of 12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnTG12HeteroRingNumber of >12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)Ring Count Descriptor0.0
PaDEL2DnRotBNumber of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count Descriptor9.0
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count Descriptor0.20930232558139536
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count Descriptor11.0
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count Descriptor0.2558139534883721
PaDEL2DLipinskiFailuresNumber failures of the Lipinski's Rule Of 5Rule Of Five Descriptor1
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological Descriptor10.0
PaDEL2DtopoDiameterTopological diameter (maximum atom eccentricity)Topological Descriptor19.0
PaDEL2DtopoShapePetitjean topological shape index Topological Descriptor0.9
PaDEL2DGGI1Topological charge index of order 1Topological Charge Descriptor6.5
PaDEL2DGGI2Topological charge index of order 2Topological Charge Descriptor4.222222222222218
PaDEL2DGGI3Topological charge index of order 3Topological Charge Descriptor2.5
PaDEL2DGGI4Topological charge index of order 4Topological Charge Descriptor2.6133333333333337
PaDEL2DGGI5Topological charge index of order 5Topological Charge Descriptor1.4305555555555538
PaDEL2DGGI6Topological charge index of order 6Topological Charge Descriptor0.8767346938775518
PaDEL2DGGI7Topological charge index of order 7Topological Charge Descriptor0.7795138888888885
PaDEL2DGGI8Topological charge index of order 8Topological Charge Descriptor0.4933232552280171
PaDEL2DGGI9Topological charge index of order 9Topological Charge Descriptor0.35937500000000017
PaDEL2DGGI10Topological charge index of order 10Topological Charge Descriptor0.29282726252423186
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge Descriptor0.1511627906976744
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge Descriptor0.07156308851224098
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge Descriptor0.0390625
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge Descriptor0.04355555555555556
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge Descriptor0.023842592592592565
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge Descriptor0.014140882159315351
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge Descriptor0.012179904513888883
PaDEL2DJGI8Mean topological charge index of order 8Topological Charge Descriptor0.007830527860762177
PaDEL2DJGI9Mean topological charge index of order 9Topological Charge Descriptor0.0064174107142857175
PaDEL2DJGI10Mean topological charge index of order 10Topological Charge Descriptor0.006507272500538485
PaDEL2DJGTGlobal topological charge indexTopological Charge Descriptor0.39365505838755216
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix Descriptor284.09045247971227
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix Descriptor415.0231584450154
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix Descriptor568.1809049594244
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix Descriptor14.568741152805762
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix Descriptor284.09045247971227
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix Descriptor0.12950552718167455
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix Descriptor0.00332065454311986
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix Descriptor-7.971723699473736
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix Descriptor411.9958191182433
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix Descriptor10.563995362006239
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix Descriptor23.481951485954454
PaDEL2DTopoPSATopological polar surface areaTPSADescriptor112.38
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]VABCDescriptor462.77783831998045
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdj Ma Descriptor6.285402218862249
PaDEL2DMWC2Molecular walk count of order 2 (ln(1+x)Walk Count Descriptor5.3230099791384085
PaDEL2DMWC3Molecular walk count of order 3 (ln(1+x)Walk Count Descriptor6.175867270105761
PaDEL2DMWC4Molecular walk count of order 4 (ln(1+x)Walk Count Descriptor7.048386408721883
PaDEL2DMWC5Molecular walk count of order 5 (ln(1+x)Walk Count Descriptor7.917536353943631
PaDEL2DMWC6Molecular walk count of order 6 (ln(1+x)Walk Count Descriptor8.797397374012059
PaDEL2DMWC7Molecular walk count of order 7 (ln(1+x)Walk Count Descriptor9.674388804183245
PaDEL2DMWC8Molecular walk count of order 8 (ln(1+x)Walk Count Descriptor10.558906905035101
PaDEL2DMWC9Molecular walk count of order 9 (ln(1+x)Walk Count Descriptor11.441074942857721
PaDEL2DMWC10Molecular walk count of order 10 (ln(1+x)Walk Count Descriptor12.329055472144555
PaDEL2DTWCTotal walk count (up to order 10)Walk Count Descriptor161.26562351014235
PaDEL2DSRW2Self-returning walk count of order 2 (ln(1+x)Walk Count Descriptor4.465908118654584
PaDEL2DSRW3Self-returning walk count of order 3 (ln(1+x)Walk Count Descriptor0.0
PaDEL2DSRW4Self-returning walk count of order 4 (ln(1+x)Walk Count Descriptor5.777652323222656
PaDEL2DSRW5Self-returning walk count of order 5 (ln(1+x)Walk Count Descriptor0.0
PaDEL2DSRW6Self-returning walk count of order 6 (ln(1+x)Walk Count Descriptor7.29505641646263
PaDEL2DSRW7Self-returning walk count of order 7 (ln(1+x)Walk Count Descriptor0.0
PaDEL2DSRW8Self-returning walk count of order 8 (ln(1+x)Walk Count Descriptor8.905308661189288
PaDEL2DSRW9Self-returning walk count of order 9 (ln(1+x)Walk Count Descriptor0.0
PaDEL2DSRW10Self-returning walk count of order 10 (ln(1+x)Walk Count Descriptor10.56506666362841
PaDEL2DTSRWTotal self-return walk count (up to order 10) (ln(1+x))Walk Count Descriptor10.77991416431514
PaDEL2DMWMolecular weightPaDEL Weight Descriptor516.1797552480007
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight Descriptor8.193329448380963
PaDEL2DWTPT-1Molecular IDPaDEL Weighted Path Descriptor80.35422344077423
PaDEL2DWTPT-2Molecular ID / number of atomsPaDEL Weighted Path Descriptor2.060364703609596
PaDEL2DWTPT-3Sum of path lengths starting from heteroatomsPaDEL Weighted Path Descriptor22.977267232347458
PaDEL2DWTPT-4Sum of path lengths starting from oxygensPaDEL Weighted Path Descriptor10.568719268203392
PaDEL2DWTPT-5Sum of path lengths starting from nitrogensPaDEL Weighted Path Descriptor12.408547964144063
PaDEL2DWPATHWeiner path number Wiener Numbers Descriptor5336.0
PaDEL2DWPOLWeiner polarity number Wiener Numbers Descriptor64.0
PaDEL2DXLogPXLogPXLog PDescriptor9.505
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index Descriptor204.0
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TICToK is a database of tattoo ink chemicals compiled from different regulatory resources. The authors are not liable for any inaccuracies or omissions of any chemicals in this resource. Importantly, our sole goal to build this resource on tattoo ink chemicals is to enable future basic research on this topic, and it does not necessarily reflect the views or objectives of our employers or funders.