ToolTypeDescriptorDescriptionDescriptor classResult
PaDEL2DALogPGhose-Crippen LogKowALOGPDescriptor0.6810000000000003
PaDEL2DALogp2Square of ALogPALOGPDescriptor0.46376100000000037
PaDEL2DAMRMolar refractivityALOGPDescriptor65.30479999999999
PaDEL2DapolSum of the atomic polarizabilities (including implicit hydrogens)APol Descriptor94.01178999999998
PaDEL2DnaAromAtomNumber of aromatic atomsAromatic Atoms Count Descriptor24
PaDEL2DnAromBondNumber of aromatic bondsAromatic Bonds Count Descriptor25
PaDEL2DnAtomNumber of atomsAtom Count Descriptor76
PaDEL2DnHeavyAtomNumber of heavy atoms (i.e. not hydrogen)Atom Count Descriptor46
PaDEL2DnHNumber of hydrogen atomsAtom Count Descriptor30
PaDEL2DnCNumber of carbon atomsAtom Count Descriptor34
PaDEL2DnNNumber of nitrogen atomsAtom Count Descriptor6
PaDEL2DnONumber of oxygen atomsAtom Count Descriptor4
PaDEL2DnFNumber of fluorine atomsAtom Count Descriptor0.0
PaDEL2DnClNumber of chlorine atomsAtom Count Descriptor2.0
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 Descriptor2.0
PaDEL2DATS0mBroto-Moreau autocorrelation - lag 0 / weighted by massAutocorrelation Descriptor9649.915331999988
PaDEL2DATS1mBroto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor8486.485139000004
PaDEL2DATS2mBroto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor12436.23280800001
PaDEL2DATS3mBroto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor14570.683262000015
PaDEL2DATS4mBroto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor13863.930207999998
PaDEL2DATS5mBroto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor12766.528077999996
PaDEL2DATS6mBroto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor14758.850080000007
PaDEL2DATS7mBroto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor16950.931283000016
PaDEL2DATS8mBroto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor10768.151983999991
PaDEL2DATS0vBroto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor18665.47705641879
PaDEL2DATS1vBroto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor22552.236585425366
PaDEL2DATS2vBroto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor32049.4005053844
PaDEL2DATS3vBroto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor35993.27536204608
PaDEL2DATS4vBroto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor33492.94535336927
PaDEL2DATS5vBroto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor32890.50941709529
PaDEL2DATS6vBroto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor35218.28846081984
PaDEL2DATS7vBroto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor35069.53764057144
PaDEL2DATS8vBroto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor30281.392238087123
PaDEL2DATS0eBroto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor596.6993940000004
PaDEL2DATS1eBroto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor614.4777200000001
PaDEL2DATS2eBroto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1004.9526960000003
PaDEL2DATS3eBroto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1315.510667999999
PaDEL2DATS4eBroto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1382.3540840000003
PaDEL2DATS5eBroto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1276.8336440000012
PaDEL2DATS6eBroto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1239.8408320000003
PaDEL2DATS7eBroto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1348.4624969999993
PaDEL2DATS8eBroto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1295.8791120000003
PaDEL2DATS0pBroto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor127.49860314546979
PaDEL2DATS1pBroto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor154.43444528000012
PaDEL2DATS2pBroto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor223.65946633818834
PaDEL2DATS3pBroto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor253.27242096109433
PaDEL2DATS4pBroto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor242.03981262547046
PaDEL2DATS5pBroto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor234.4062426380743
PaDEL2DATS6pBroto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor248.9457407415843
PaDEL2DATS7pBroto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor246.93003712073528
PaDEL2DATS8pBroto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor224.14410808498025
PaDEL2DATS0iBroto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor12204.102043491273
PaDEL2DATS1iBroto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor11504.086205041798
PaDEL2DATS2iBroto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor19628.201566738757
PaDEL2DATS3iBroto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor25833.848058074258
PaDEL2DATS4iBroto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor28602.17172500201
PaDEL2DATS5iBroto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor26076.9660665778
PaDEL2DATS6iBroto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor24401.981695397284
PaDEL2DATS7iBroto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor26607.663867574385
PaDEL2DATS8iBroto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor26528.509985469354
PaDEL2DATS0sBroto-Moreau autocorrelation - lag 0 / weighted by I-stateAutocorrelation Descriptor392.5661484529797
PaDEL2DATS1sBroto-Moreau autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor271.37448559670787
PaDEL2DATS2sBroto-Moreau autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor427.53497942386855
PaDEL2DATS3sBroto-Moreau autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor639.8559670781891
PaDEL2DATS4sBroto-Moreau autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor698.3004115226337
PaDEL2DATS5sBroto-Moreau autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor551.1563786008232
PaDEL2DATS6sBroto-Moreau autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor565.5802469135803
PaDEL2DATS7sBroto-Moreau autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor658.8890413046788
PaDEL2DATS8sBroto-Moreau autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor536.7695473251027
PaDEL2DAATS0mAverage Broto-Moreau autocorrelation - lag 0 / weighted by massAutocorrelation Descriptor126.97257015789458
PaDEL2DAATS1mAverage Broto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor107.42386251898739
PaDEL2DAATS2mAverage Broto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor95.66332929230776
PaDEL2DAATS3mAverage Broto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor88.84562964634155
PaDEL2DAATS4mAverage Broto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor78.77233072727272
PaDEL2DAATS5mAverage Broto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor78.80572887654318
PaDEL2DAATS6mAverage Broto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor94.60801333333337
PaDEL2DAATS7mAverage Broto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor101.50258253293423
PaDEL2DAATS8mAverage Broto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor65.65946331707312
PaDEL2DAATS0vAverage Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor245.59838232129985
PaDEL2DAATS1vAverage Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor285.47134918259957
PaDEL2DAATS2vAverage Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor246.53385004141848
PaDEL2DAATS3vAverage Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor219.47119123198829
PaDEL2DAATS4vAverage Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor190.30082587141632
PaDEL2DAATS5vAverage Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor203.0278359079956
PaDEL2DAATS6vAverage Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor225.75825936422973
PaDEL2DAATS7vAverage Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor209.9972313806673
PaDEL2DAATS8vAverage Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor184.6426355980922
PaDEL2DAATS0eAverage Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.85130781578948
PaDEL2DAATS1eAverage Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.778198987341773
PaDEL2DAATS2eAverage Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.730405353846156
PaDEL2DAATS3eAverage Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor8.021406512195115
PaDEL2DAATS4eAverage Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.85428456818182
PaDEL2DAATS5eAverage Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.881689160493835
PaDEL2DAATS6eAverage Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.947697641025643
PaDEL2DAATS7eAverage Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor8.074625730538918
PaDEL2DAATS8eAverage Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor7.901701902439026
PaDEL2DAATS0pAverage Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor1.6776131992824972
PaDEL2DAATS1pAverage Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor1.9548663959493686
PaDEL2DAATS2pAverage Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor1.7204574333706795
PaDEL2DAATS3pAverage Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor1.544344030250575
PaDEL2DAATS4pAverage Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor1.3752262080992639
PaDEL2DAATS5pAverage Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor1.4469521150498414
PaDEL2DAATS6pAverage Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor1.5958060303947712
PaDEL2DAATS7pAverage Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor1.4786229767708698
PaDEL2DAATS8pAverage Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor1.3667323663718307
PaDEL2DAATS0iAverage Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor160.5802900459378
PaDEL2DAATS1iAverage Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor145.6213443676177
PaDEL2DAATS2iAverage Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor150.98616589799045
PaDEL2DAATS3iAverage Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor157.52346376874547
PaDEL2DAATS4iAverage Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor162.51233934660232
PaDEL2DAATS5iAverage Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor160.96892633689998
PaDEL2DAATS6iAverage Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor156.42295958588002
PaDEL2DAATS7iAverage Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor159.3273285483496
PaDEL2DAATS8iAverage Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor161.75920722847167
PaDEL2DAATS0sAverage Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAutocorrelation Descriptor5.165344058591838
PaDEL2DAATS1sAverage Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor3.4351200708444036
PaDEL2DAATS2sAverage Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor3.288730610952835
PaDEL2DAATS3sAverage Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor3.901560774867007
PaDEL2DAATS4sAverage Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor3.9676159745604185
PaDEL2DAATS5sAverage Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor3.402199867906316
PaDEL2DAATS6sAverage Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor3.6255144032921813
PaDEL2DAATS7sAverage Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor3.9454433611058612
PaDEL2DAATS8sAverage Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor3.2729850446652606
PaDEL2DATSC0cCentered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAutocorrelation Descriptor1.036134641870701
PaDEL2DATSC1cCentered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAutocorrelation Descriptor-0.3196278928656685
PaDEL2DATSC2cCentered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor-0.2746710386482759
PaDEL2DATSC3cCentered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor-0.3295168739245732
PaDEL2DATSC4cCentered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor0.8612904120640709
PaDEL2DATSC5cCentered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor-0.38751315745217746
PaDEL2DATSC6cCentered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor-0.2677694818544609
PaDEL2DATSC7cCentered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor0.35420604418097906
PaDEL2DATSC8cCentered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor-0.32889701050451203
PaDEL2DATSC0mCentered Broto-Moreau autocorrelation - lag 0 / weighted by massAutocorrelation Descriptor3960.775428000002
PaDEL2DATSC1mCentered Broto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor51.52921099999544
PaDEL2DATSC2mCentered Broto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor726.1834079999967
PaDEL2DATSC3mCentered Broto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor-981.061786000005
PaDEL2DATSC4mCentered Broto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor852.6719200000014
PaDEL2DATSC5mCentered Broto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor94.04750199999907
PaDEL2DATSC6mCentered Broto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor-410.1650960000054
PaDEL2DATSC7mCentered Broto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor1081.8481789999946
PaDEL2DATSC8mCentered Broto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor-2219.8151199999984
PaDEL2DATSC0vCentered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor3761.2726040067096
PaDEL2DATSC1vCentered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor66.78404788764871
PaDEL2DATSC2vCentered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor249.38726528757127
PaDEL2DATSC3vCentered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor-1391.836304752964
PaDEL2DATSC4vCentered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor155.28619605539103
PaDEL2DATSC5vCentered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor1170.9771632429565
PaDEL2DATSC6vCentered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor-27.281935080622247
PaDEL2DATSC7vCentered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor-761.6158532180889
PaDEL2DATSC8vCentered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor-737.1195003195508
PaDEL2DATSC0eCentered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor6.145218789473685
PaDEL2DATSC1eCentered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.11967923199445904
PaDEL2DATSC2eCentered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.8256220180055497
PaDEL2DATSC3eCentered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.6751472825485385
PaDEL2DATSC4eCentered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor3.9239790138503983
PaDEL2DATSC5eCentered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-3.122643156509726
PaDEL2DATSC6eCentered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-2.2585831468144497
PaDEL2DATSC7eCentered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.8460721599722243
PaDEL2DATSC8eCentered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-3.915893808864303
PaDEL2DATSC0pCentered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor18.65349651120553
PaDEL2DATSC1pCentered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor0.30730527608938746
PaDEL2DATSC2pCentered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor-0.061893844527767805
PaDEL2DATSC3pCentered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor-4.462602952967663
PaDEL2DATSC4pCentered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor0.4457431284272013
PaDEL2DATSC5pCentered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor7.558822193555115
PaDEL2DATSC6pCentered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor-1.8715123221231282
PaDEL2DATSC7pCentered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor-5.291512934771216
PaDEL2DATSC8pCentered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor-1.3209359143708657
PaDEL2DATSC0iCentered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor117.78143188860545
PaDEL2DATSC1iCentered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor6.847423009668176
PaDEL2DATSC2iCentered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor-32.186235491603156
PaDEL2DATSC3iCentered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor-28.714124330038224
PaDEL2DATSC4iCentered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor14.819821431865204
PaDEL2DATSC5iCentered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor27.997358196696712
PaDEL2DATSC6iCentered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor-34.61847347524627
PaDEL2DATSC7iCentered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor-43.01589659453003
PaDEL2DATSC8iCentered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor13.265779435152341
PaDEL2DATSC0sCentered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAutocorrelation Descriptor135.8072602058415
PaDEL2DATSC1sCentered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor-6.450550707593473
PaDEL2DATSC2sCentered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor5.207005817132289
PaDEL2DATSC3sCentered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor-32.24238564910335
PaDEL2DATSC4sCentered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor93.08823586533524
PaDEL2DATSC5sCentered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor-48.050205645210646
PaDEL2DATSC6sCentered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor-1.3423273426750146
PaDEL2DATSC7sCentered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor-32.00626912849828
PaDEL2DATSC8sCentered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor-81.50361026986894
PaDEL2DAATSC0cAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by chargesAutocorrelation Descriptor0.013633350550930276
PaDEL2DAATSC1cAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by chargesAutocorrelation Descriptor-0.004045922694502133
PaDEL2DAATSC2cAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor-0.002112854143448276
PaDEL2DAATSC3cAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor-0.0020092492312473974
PaDEL2DAATSC4cAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor0.004893695523091312
PaDEL2DAATSC5cAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor-0.0023920565274825768
PaDEL2DAATSC6cAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor-0.0017164710375285957
PaDEL2DAATSC7cAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor0.0021209942765328085
PaDEL2DAATSC8cAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor-0.0020054695762470247
PaDEL2DAATSC0mAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by massAutocorrelation Descriptor52.115466157894765
PaDEL2DAATSC1mAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor0.6522684936708284
PaDEL2DAATSC2mAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor5.58602621538459
PaDEL2DAATSC3mAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor-5.98208406097564
PaDEL2DAATSC4mAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor4.844726818181826
PaDEL2DAATSC5mAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor0.5805401358024634
PaDEL2DAATSC6mAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor-2.6292634358974705
PaDEL2DAATSC7mAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor6.478132808383202
PaDEL2DAATSC8mAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor-13.535458048780479
PaDEL2DAATSC0vAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumesAutocorrelation Descriptor49.490429000088284
PaDEL2DAATSC1vAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor0.8453676947803634
PaDEL2DAATSC2vAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor1.9183635791351636
PaDEL2DAATSC3vAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor-8.486806736298561
PaDEL2DAATSC4vAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor0.8823079321329036
PaDEL2DAATSC5vAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor7.228254094092324
PaDEL2DAATSC6vAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor-0.174884199234758
PaDEL2DAATSC7vAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor-4.560573971365802
PaDEL2DAATSC8vAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor-4.494631099509456
PaDEL2DAATSC0eAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.08085814196675901
PaDEL2DAATSC1eAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.0015149269872716334
PaDEL2DAATSC2eAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.0063509386000426896
PaDEL2DAATSC3eAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.004116751722856942
PaDEL2DAATSC4eAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.02229533530596817
PaDEL2DAATSC5eAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.019275575040183495
PaDEL2DAATSC6eAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.01447809709496442
PaDEL2DAATSC7eAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.005066300359115115
PaDEL2DAATSC8eAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.023877401273562825
PaDEL2DAATSC0pAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilitiesAutocorrelation Descriptor0.24544074356849385
PaDEL2DAATSC1pAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor0.0038899402036631325
PaDEL2DAATSC2pAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor-4.7610649636744466E-4
PaDEL2DAATSC3pAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor-0.027210993615656483
PaDEL2DAATSC4pAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor0.0025326314115181893
PaDEL2DAATSC5pAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor0.04665939625651306
PaDEL2DAATSC6pAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor-0.011996873859763642
PaDEL2DAATSC7pAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor-0.03168570619623483
PaDEL2DAATSC8pAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor-0.00805448728274918
PaDEL2DAATSC0iAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potentialAutocorrelation Descriptor1.5497556827448087
PaDEL2DAATSC1iAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor0.08667624062871108
PaDEL2DAATSC2iAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor-0.2475864268584858
PaDEL2DAATSC3iAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor-0.1750861239636477
PaDEL2DAATSC4iAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor0.08420353086287048
PaDEL2DAATSC5iAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor0.17282319874504143
PaDEL2DAATSC6iAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor-0.2219132915079889
PaDEL2DAATSC7iAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor-0.2575802191289223
PaDEL2DAATSC8iAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor0.08088889899483134
PaDEL2DAATSC0sAverage centered Broto-Moreau autocorrelation - lag 0 / weighted by I-stateAutocorrelation Descriptor1.786937634287388
PaDEL2DAATSC1sAverage centered Broto-Moreau autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor-0.08165254060244903
PaDEL2DAATSC2sAverage centered Broto-Moreau autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor0.0400538909010176
PaDEL2DAATSC3sAverage centered Broto-Moreau autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor-0.1965999124945326
PaDEL2DAATSC4sAverage centered Broto-Moreau autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor0.5289104310530411
PaDEL2DAATSC5sAverage centered Broto-Moreau autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor-0.2966062076864855
PaDEL2DAATSC6sAverage centered Broto-Moreau autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor-0.008604662453044965
PaDEL2DAATSC7sAverage centered Broto-Moreau autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor-0.19165430615867235
PaDEL2DAATSC8sAverage centered Broto-Moreau autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor-0.4969732333528594
PaDEL2DMATS1cMoran autocorrelation - lag 1 / weighted by chargesAutocorrelation Descriptor-0.29676657101918785
PaDEL2DMATS2cMoran autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor-0.1549768808155604
PaDEL2DMATS3cMoran autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor-0.14737750809981892
PaDEL2DMATS4cMoran autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor0.3589503185449441
PaDEL2DMATS5cMoran autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor-0.17545624742403135
PaDEL2DMATS6cMoran autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor-0.12590236208746733
PaDEL2DMATS7cMoran autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor0.15557395583788328
PaDEL2DMATS8cMoran autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor-0.14710027214184562
PaDEL2DMATS1mMoran autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor0.012515833432145533
PaDEL2DMATS2mMoran autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor0.10718557516996104
PaDEL2DMATS3mMoran autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor-0.11478519721672753
PaDEL2DMATS4mMoran autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor0.09296140235038304
PaDEL2DMATS5mMoran autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor0.01113949809148008
PaDEL2DMATS6mMoran autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor-0.050450732378207346
PaDEL2DMATS7mMoran autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor0.12430346087198636
PaDEL2DMATS8mMoran autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor-0.2597205598770231
PaDEL2DMATS1vMoran autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor0.017081438004484775
PaDEL2DMATS2vMoran autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor0.03876231461100775
PaDEL2DMATS3vMoran autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor-0.17148379813566422
PaDEL2DMATS4vMoran autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor0.017827849747096145
PaDEL2DMATS5vMoran autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor0.14605357520904558
PaDEL2DMATS6vMoran autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor-0.003533697378829471
PaDEL2DMATS7vMoran autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor-0.09215062515133313
PaDEL2DMATS8vMoran autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor-0.0908181882905367
PaDEL2DMATS1eMoran autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.018735614626099416
PaDEL2DMATS2eMoran autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.07854420650246423
PaDEL2DMATS3eMoran autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.05091326145670462
PaDEL2DMATS4eMoran autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.2757339553403767
PaDEL2DMATS5eMoran autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.23838755839959483
PaDEL2DMATS6eMoran autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.17905552542768546
PaDEL2DMATS7eMoran autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.06265665072044178
PaDEL2DMATS8eMoran autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor-0.29529990045255905
PaDEL2DMATS1pMoran autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor0.01584879570973752
PaDEL2DMATS2pMoran autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor-0.001939802208244941
PaDEL2DMATS3pMoran autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor-0.1108658375949829
PaDEL2DMATS4pMoran autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor0.010318708192845012
PaDEL2DMATS5pMoran autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor0.19010452616027082
PaDEL2DMATS6pMoran autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor-0.04887890121802755
PaDEL2DMATS7pMoran autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor-0.12909717325474312
PaDEL2DMATS8pMoran autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor-0.032816423082997453
PaDEL2DMATS1iMoran autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor0.05592897099444524
PaDEL2DMATS2iMoran autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor-0.15975836037586238
PaDEL2DMATS3iMoran autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor-0.11297659748119042
PaDEL2DMATS4iMoran autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor0.054333422874588616
PaDEL2DMATS5iMoran autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor0.11151641556748494
PaDEL2DMATS6iMoran autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor-0.1431924360586651
PaDEL2DMATS7iMoran autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor-0.16620698475047108
PaDEL2DMATS8iMoran autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor0.05219461357390677
PaDEL2DMATS1sMoran autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor-0.045694118829732525
PaDEL2DMATS2sMoran autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor0.022414823065154525
PaDEL2DMATS3sMoran autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor-0.11002057862692818
PaDEL2DMATS4sMoran autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor0.2959870679896252
PaDEL2DMATS5sMoran autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor-0.16598576357409864
PaDEL2DMATS6sMoran autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor-0.004815312122785088
PaDEL2DMATS7sMoran autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor-0.10725293512277617
PaDEL2DMATS8sMoran autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor-0.2781144813434114
PaDEL2DGATS1cGeary autocorrelation - lag 1 / weighted by chargesAutocorrelation Descriptor1.2862148364677586
PaDEL2DGATS2cGeary autocorrelation - lag 2 / weighted by chargesAutocorrelation Descriptor1.137144073714434
PaDEL2DGATS3cGeary autocorrelation - lag 3 / weighted by chargesAutocorrelation Descriptor1.371276619194928
PaDEL2DGATS4cGeary autocorrelation - lag 4 / weighted by chargesAutocorrelation Descriptor0.750894037874326
PaDEL2DGATS5cGeary autocorrelation - lag 5 / weighted by chargesAutocorrelation Descriptor1.4179624416549905
PaDEL2DGATS6cGeary autocorrelation - lag 6 / weighted by chargesAutocorrelation Descriptor1.3930004161571679
PaDEL2DGATS7cGeary autocorrelation - lag 7 / weighted by chargesAutocorrelation Descriptor1.097941309677189
PaDEL2DGATS8cGeary autocorrelation - lag 8 / weighted by chargesAutocorrelation Descriptor1.1638197911066681
PaDEL2DGATS1mGeary autocorrelation - lag 1 / weighted by massAutocorrelation Descriptor0.5898895731541279
PaDEL2DGATS2mGeary autocorrelation - lag 2 / weighted by massAutocorrelation Descriptor0.6206343414588255
PaDEL2DGATS3mGeary autocorrelation - lag 3 / weighted by massAutocorrelation Descriptor1.014515466784156
PaDEL2DGATS4mGeary autocorrelation - lag 4 / weighted by massAutocorrelation Descriptor0.8591075646569766
PaDEL2DGATS5mGeary autocorrelation - lag 5 / weighted by massAutocorrelation Descriptor0.9622469303054417
PaDEL2DGATS6mGeary autocorrelation - lag 6 / weighted by massAutocorrelation Descriptor1.2263770516975936
PaDEL2DGATS7mGeary autocorrelation - lag 7 / weighted by massAutocorrelation Descriptor1.047851837166147
PaDEL2DGATS8mGeary autocorrelation - lag 8 / weighted by massAutocorrelation Descriptor1.4061959043127275
PaDEL2DGATS1vGeary autocorrelation - lag 1 / weighted by van der Waals volumesAutocorrelation Descriptor0.8642082421049249
PaDEL2DGATS2vGeary autocorrelation - lag 2 / weighted by van der Waals volumesAutocorrelation Descriptor0.8954533963521606
PaDEL2DGATS3vGeary autocorrelation - lag 3 / weighted by van der Waals volumesAutocorrelation Descriptor1.0545915879143029
PaDEL2DGATS4vGeary autocorrelation - lag 4 / weighted by van der Waals volumesAutocorrelation Descriptor0.9376422784634747
PaDEL2DGATS5vGeary autocorrelation - lag 5 / weighted by van der Waals volumesAutocorrelation Descriptor0.8060409826644572
PaDEL2DGATS6vGeary autocorrelation - lag 6 / weighted by van der Waals volumesAutocorrelation Descriptor0.9465003603769578
PaDEL2DGATS7vGeary autocorrelation - lag 7 / weighted by van der Waals volumesAutocorrelation Descriptor1.0135544883195557
PaDEL2DGATS8vGeary autocorrelation - lag 8 / weighted by van der Waals volumesAutocorrelation Descriptor1.063773475838038
PaDEL2DGATS1eGeary autocorrelation - lag 1 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.5681497870858507
PaDEL2DGATS2eGeary autocorrelation - lag 2 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.6088972039321016
PaDEL2DGATS3eGeary autocorrelation - lag 3 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1.2010708724196733
PaDEL2DGATS4eGeary autocorrelation - lag 4 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor0.7217201797091366
PaDEL2DGATS5eGeary autocorrelation - lag 5 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1.38652508428097
PaDEL2DGATS6eGeary autocorrelation - lag 6 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1.3049002600020752
PaDEL2DGATS7eGeary autocorrelation - lag 7 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1.2642489703139599
PaDEL2DGATS8eGeary autocorrelation - lag 8 / weighted by Sanderson electronegativitiesAutocorrelation Descriptor1.5412647077248498
PaDEL2DGATS1pGeary autocorrelation - lag 1 / weighted by polarizabilitiesAutocorrelation Descriptor0.8827284018359495
PaDEL2DGATS2pGeary autocorrelation - lag 2 / weighted by polarizabilitiesAutocorrelation Descriptor0.9320348040726509
PaDEL2DGATS3pGeary autocorrelation - lag 3 / weighted by polarizabilitiesAutocorrelation Descriptor1.0274945920472935
PaDEL2DGATS4pGeary autocorrelation - lag 4 / weighted by polarizabilitiesAutocorrelation Descriptor0.9288516333419482
PaDEL2DGATS5pGeary autocorrelation - lag 5 / weighted by polarizabilitiesAutocorrelation Descriptor0.7703525817263943
PaDEL2DGATS6pGeary autocorrelation - lag 6 / weighted by polarizabilitiesAutocorrelation Descriptor1.0628276662216298
PaDEL2DGATS7pGeary autocorrelation - lag 7 / weighted by polarizabilitiesAutocorrelation Descriptor1.120626081865667
PaDEL2DGATS8pGeary autocorrelation - lag 8 / weighted by polarizabilitiesAutocorrelation Descriptor1.0404916385792804
PaDEL2DGATS1iGeary autocorrelation - lag 1 / weighted by first ionization potentialAutocorrelation Descriptor1.0826445118292563
PaDEL2DGATS2iGeary autocorrelation - lag 2 / weighted by first ionization potentialAutocorrelation Descriptor1.2338074009364404
PaDEL2DGATS3iGeary autocorrelation - lag 3 / weighted by first ionization potentialAutocorrelation Descriptor1.1961561151453266
PaDEL2DGATS4iGeary autocorrelation - lag 4 / weighted by first ionization potentialAutocorrelation Descriptor0.9941864625260703
PaDEL2DGATS5iGeary autocorrelation - lag 5 / weighted by first ionization potentialAutocorrelation Descriptor0.9008438637528294
PaDEL2DGATS6iGeary autocorrelation - lag 6 / weighted by first ionization potentialAutocorrelation Descriptor1.158478995246802
PaDEL2DGATS7iGeary autocorrelation - lag 7 / weighted by first ionization potentialAutocorrelation Descriptor1.180396507776144
PaDEL2DGATS8iGeary autocorrelation - lag 8 / weighted by first ionization potentialAutocorrelation Descriptor0.9171678888395501
PaDEL2DGATS1sGeary autocorrelation - lag 1 / weighted by I-stateAutocorrelation Descriptor0.556662957101447
PaDEL2DGATS2sGeary autocorrelation - lag 2 / weighted by I-stateAutocorrelation Descriptor0.6045429039734186
PaDEL2DGATS3sGeary autocorrelation - lag 3 / weighted by I-stateAutocorrelation Descriptor1.2961626718304344
PaDEL2DGATS4sGeary autocorrelation - lag 4 / weighted by I-stateAutocorrelation Descriptor0.6191884877090037
PaDEL2DGATS5sGeary autocorrelation - lag 5 / weighted by I-stateAutocorrelation Descriptor1.3855697784059917
PaDEL2DGATS6sGeary autocorrelation - lag 6 / weighted by I-stateAutocorrelation Descriptor1.0471222836475838
PaDEL2DGATS7sGeary autocorrelation - lag 7 / weighted by I-stateAutocorrelation Descriptor1.459110502094939
PaDEL2DGATS8sGeary autocorrelation - lag 8 / weighted by I-stateAutocorrelation Descriptor1.5765446047922194
PaDEL2DSpAbs_DzZGraph energy from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor657.2155298841406
PaDEL2DSpMax_DzZLeading eigenvalue from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor330.18339519417077
PaDEL2DSpDiam_DzZSpectral diameter from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor505.7997609777374
PaDEL2DSpAD_DzZSpectral absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor660.2297790620717
PaDEL2DSpMAD_DzZSpectral mean absolute deviation from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor14.35282128395808
PaDEL2DEE_DzZEstrada-like index from Barysz matrix / weighted by atomic number (ln(1+x))Barysz Matrix Descriptor330.18339519417077
PaDEL2DSM1_DzZSpectral moment of order 1 from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor3.151260504200934
PaDEL2DVE1_DzZCoefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor3.608224830031759E-16
PaDEL2DVE2_DzZAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor7.84396702180817E-18
PaDEL2DVE3_DzZLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor-163.56746963734312
PaDEL2DVR1_DzZRandic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor690.1832790654702
PaDEL2DVR2_DzZNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor15.00398432751022
PaDEL2DVR3_DzZLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic numberBarysz Matrix Descriptor30.0700030471088
PaDEL2DSpAbs_DzmGraph energy from Barysz matrix / weighted by massBarysz Matrix Descriptor657.2326619250008
PaDEL2DSpMax_DzmLeading eigenvalue from Barysz matrix / weighted by massBarysz Matrix Descriptor330.20354742342204
PaDEL2DSpDiam_DzmSpectral diameter from Barysz matrix / weighted by massBarysz Matrix Descriptor505.8543120151433
PaDEL2DSpAD_DzmSpectral absolute deviation from Barysz matrix / weighted by massBarysz Matrix Descriptor660.2690760241553
PaDEL2DSpMAD_DzmSpectral mean absolute deviation from Barysz matrix / weighted by massBarysz Matrix Descriptor14.353675565742504
PaDEL2DEE_DzmEstrada-like index from Barysz matrix / weighted by mass (ln(1+x))Barysz Matrix Descriptor330.20354742342204
PaDEL2DSM1_DzmSpectral moment of order 1 from Barysz matrix / weighted by massBarysz Matrix Descriptor3.1744329218432767
PaDEL2DVE1_DzmCoefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix Descriptor1.6375789613221059E-15
PaDEL2DVE2_DzmAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix Descriptor3.559954263743708E-17
PaDEL2DVE3_DzmLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by massBarysz Matrix Descriptor-156.60956443969985
PaDEL2DVR1_DzmRandic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix Descriptor690.2913415917366
PaDEL2DVR2_DzmNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix Descriptor15.006333512863838
PaDEL2DVR3_DzmLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by massBarysz Matrix Descriptor30.0707232162657
PaDEL2DSpAbs_DzvGraph energy from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor841.383082084157
PaDEL2DSpMax_DzvLeading eigenvalue from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor419.01886683096944
PaDEL2DSpDiam_DzvSpectral diameter from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor642.8969715426405
PaDEL2DSpAD_DzvSpectral absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor839.3467830445461
PaDEL2DSpMAD_DzvSpectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor18.246669196620566
PaDEL2DEE_DzvEstrada-like index from Barysz matrix / weighted by van der Waals volumes (ln(1+x))Barysz Matrix Descriptor419.01886683096944
PaDEL2DSM1_DzvSpectral moment of order 1 from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor-3.3453484222180236
PaDEL2DVE1_DzvCoefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor1.8041124150158794E-15
PaDEL2DVE2_DzvAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor3.921983510904086E-17
PaDEL2DVE3_DzvLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor-156.16405524014624
PaDEL2DVR1_DzvRandic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor834.8440949605597
PaDEL2DVR2_DzvNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor18.148784673055644
PaDEL2DVR3_DzvLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumesBarysz Matrix Descriptor30.94532697606068
PaDEL2DSpAbs_DzeGraph energy from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor661.8676791718714
PaDEL2DSpMax_DzeLeading eigenvalue from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor332.0614023383715
PaDEL2DSpDiam_DzeSpectral diameter from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor507.9375186789645
PaDEL2DSpAD_DzeSpectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor664.0247557417485
PaDEL2DSpMAD_DzeSpectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor14.435320776994534
PaDEL2DEE_DzeEstrada-like index from Barysz matrix / weighted by Sanderson electronegativities (ln(1+x))Barysz Matrix Descriptor332.0614023383715
PaDEL2DSM1_DzeSpectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor2.255125504871671
PaDEL2DVE1_DzeCoefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor1.970645868709653E-15
PaDEL2DVE2_DzeAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor4.2840127580644627E-17
PaDEL2DVE3_DzeLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor-155.7579092472761
PaDEL2DVR1_DzeRandic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor690.7969994010713
PaDEL2DVR2_DzeNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor15.017326073936331
PaDEL2DVR3_DzeLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativitiesBarysz Matrix Descriptor30.074091611983533
PaDEL2DSpAbs_DzpGraph energy from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor927.5480189792942
PaDEL2DSpMax_DzpLeading eigenvalue from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor460.2888204605514
PaDEL2DSpDiam_DzpSpectral diameter from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor707.0720338482382
PaDEL2DSpAD_DzpSpectral absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor923.3051801612644
PaDEL2DSpMAD_DzpSpectral mean absolute deviation from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor20.07185174263618
PaDEL2DEE_DzpEstrada-like index from Barysz matrix / weighted by polarizabilities (ln(1+x))Barysz Matrix Descriptor460.2888204605514
PaDEL2DSM1_DzpSpectral moment of order 1 from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor-6.970378058191386
PaDEL2DVE1_DzpCoefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor7.494005416219807E-16
PaDEL2DVE2_DzpAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor1.6291316122216972E-17
PaDEL2DVE3_DzpLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor-160.2053870980463
PaDEL2DVR1_DzpRandic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor903.8662737414062
PaDEL2DVR2_DzpNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor19.649266820465353
PaDEL2DVR3_DzpLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilitiesBarysz Matrix Descriptor31.3107345419942
PaDEL2DSpAbs_DziGraph energy from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor633.768394849413
PaDEL2DSpMax_DziLeading eigenvalue from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor318.03787546543117
PaDEL2DSpDiam_DziSpectral diameter from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor485.8218482003891
PaDEL2DSpAD_DziSpectral absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor635.9754311012341
PaDEL2DSpMAD_DziSpectral mean absolute deviation from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor13.825552850026824
PaDEL2DEE_DziEstrada-like index from Barysz matrix / weighted by first ionization potential (ln(1+x))Barysz Matrix Descriptor318.03787546543117
PaDEL2DSM1_DziSpectral moment of order 1 from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor2.307356081449427
PaDEL2DVE1_DziCoefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor2.7755575615628914E-17
PaDEL2DVE2_DziAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor6.033820786006285E-19
PaDEL2DVE3_DziLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor-175.3662366816662
PaDEL2DVR1_DziRandic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor666.6008952668493
PaDEL2DVR2_DziNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor14.491323810148899
PaDEL2DVR3_DziLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potentialBarysz Matrix Descriptor29.910080940973653
PaDEL2DSpAbs_DzsGraph energy from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor662.6569472028928
PaDEL2DSpMax_DzsLeading eigenvalue from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor331.6666290368853
PaDEL2DSpDiam_DzsSpectral diameter from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor500.5433183827994
PaDEL2DSpAD_DzsSpectral absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor664.8572715607968
PaDEL2DSpMAD_DzsSpectral mean absolute deviation from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor14.453418946973848
PaDEL2DEE_DzsEstrada-like index from Barysz matrix / weighted by I-state (ln(1+x))Barysz Matrix Descriptor331.6666290368853
PaDEL2DSM1_DzsSpectral moment of order 1 from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor3.892881556291684
PaDEL2DVE1_DzsCoefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor9.50763937543897E-5
PaDEL2DVE2_DzsAverage coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor2.0668781250954282E-6
PaDEL2DVE3_DzsLogarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor-42.59981728576661
PaDEL2DVR1_DzsRandic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor649.5215833315104
PaDEL2DVR2_DzsNormalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor14.120034420250226
PaDEL2DVR3_DzsLogarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-stateBarysz Matrix Descriptor29.790685904731582
PaDEL2DBCUTw-1lnhigh lowest atom weighted BCUTS BCUTDescriptor11.889999999999986
PaDEL2DBCUTw-1hnlow highest atom weighted BCUTS BCUTDescriptor34.96985664283247
PaDEL2DBCUTc-1lnhigh lowest partial charge weighted BCUTS BCUTDescriptor-0.29745202917613656
PaDEL2DBCUTc-1hnlow highest partial charge weighted BCUTS BCUTDescriptor0.23639275608162472
PaDEL2DBCUTp-1lnhigh lowest polarizability weighted BCUTS BCUTDescriptor4.756396620035168
PaDEL2DBCUTp-1hnlow highest polarizability weighted BCUTS BCUTDescriptor10.55816058189179
PaDEL2DnBondsNumber of bonds (excluding bonds with hydrogen)PaDEL Bond Count Descriptor49.0
PaDEL2DnBonds2Total number of bonds (including bonds to hydrogens)PaDEL Bond Count Descriptor79.0
PaDEL2DnBondsSNumber of single bonds (including bonds with hydrogen)PaDEL Bond Count Descriptor73.0
PaDEL2DnBondsS2Total number of single bonds (including bonds to hydrogens, excluding aromatic bonds)PaDEL Bond Count Descriptor48.0
PaDEL2DnBondsS3Total number of single bonds (excluding bonds to hydrogens and aromatic bonds)PaDEL Bond Count Descriptor18.0
PaDEL2DnBondsDNumber of double bondsPaDEL Bond Count Descriptor6.0
PaDEL2DnBondsD2Total number of double bonds (excluding bonds to aromatic bonds)PaDEL Bond Count Descriptor6.0
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 Descriptor31.0
PaDEL2DbpolSum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)BPol Descriptor41.42820999999999
PaDEL2DSpMax1_BhmLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigenvalues Descriptor4.094975335146369
PaDEL2DSpMax2_BhmLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigenvalues Descriptor3.9310596639353745
PaDEL2DSpMax3_BhmLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigenvalues Descriptor3.8268023251533134
PaDEL2DSpMax4_BhmLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigenvalues Descriptor3.8243317044969234
PaDEL2DSpMax5_BhmLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigenvalues Descriptor3.63521877521315
PaDEL2DSpMax6_BhmLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigenvalues Descriptor3.625708443012974
PaDEL2DSpMax7_BhmLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigenvalues Descriptor3.433502643706406
PaDEL2DSpMax8_BhmLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigenvalues Descriptor3.1956832334581
PaDEL2DSpMin1_BhmSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative massBurden Modified Eigenvalues Descriptor2.059211019149981
PaDEL2DSpMin2_BhmSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative massBurden Modified Eigenvalues Descriptor1.9694776251034314
PaDEL2DSpMin3_BhmSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative massBurden Modified Eigenvalues Descriptor1.9692009385491245
PaDEL2DSpMin4_BhmSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative massBurden Modified Eigenvalues Descriptor1.7772239085759332
PaDEL2DSpMin5_BhmSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative massBurden Modified Eigenvalues Descriptor1.7111849424845924
PaDEL2DSpMin6_BhmSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative massBurden Modified Eigenvalues Descriptor1.6852948550695264
PaDEL2DSpMin7_BhmSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative massBurden Modified Eigenvalues Descriptor1.4340152232334105
PaDEL2DSpMin8_BhmSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative massBurden Modified Eigenvalues Descriptor1.4336161418597493
PaDEL2DSpMax1_BhvLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor3.9866654187308095
PaDEL2DSpMax2_BhvLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor3.8082178962078577
PaDEL2DSpMax3_BhvLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor3.807529097578022
PaDEL2DSpMax4_BhvLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor3.6880762811258876
PaDEL2DSpMax5_BhvLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor3.5244614365483797
PaDEL2DSpMax6_BhvLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor3.5004831771404805
PaDEL2DSpMax7_BhvLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor3.0459272574282874
PaDEL2DSpMax8_BhvLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor3.0455811419510126
PaDEL2DSpMin1_BhvSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor2.0681701693826193
PaDEL2DSpMin2_BhvSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor1.9636286830428251
PaDEL2DSpMin3_BhvSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor1.9613654223583996
PaDEL2DSpMin4_BhvSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor1.8349862845274014
PaDEL2DSpMin5_BhvSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor1.7642363953139863
PaDEL2DSpMin6_BhvSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor1.7080776920112681
PaDEL2DSpMin7_BhvSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor1.42187793468254
PaDEL2DSpMin8_BhvSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumesBurden Modified Eigenvalues Descriptor1.4212119265546437
PaDEL2DSpMax1_BheLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor4.025683361157228
PaDEL2DSpMax2_BheLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor3.8809990159081913
PaDEL2DSpMax3_BheLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor3.8775466785475605
PaDEL2DSpMax4_BheLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor3.775113299145109
PaDEL2DSpMax5_BheLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor3.680150657912593
PaDEL2DSpMax6_BheLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor3.630353858071058
PaDEL2DSpMax7_BheLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor3.2451723681624394
PaDEL2DSpMax8_BheLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor3.245148280314272
PaDEL2DSpMin1_BheSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor2.013256396527254
PaDEL2DSpMin2_BheSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor1.8658514536452284
PaDEL2DSpMin3_BheSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor1.8653088029405545
PaDEL2DSpMin4_BheSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor1.7200276790486715
PaDEL2DSpMin5_BheSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor1.584371055826622
PaDEL2DSpMin6_BheSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor1.558262526282161
PaDEL2DSpMin7_BheSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor1.1721659320064013
PaDEL2DSpMin8_BheSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativitiesBurden Modified Eigenvalues Descriptor1.172041391633632
PaDEL2DSpMax1_BhpLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor3.9925844481148083
PaDEL2DSpMax2_BhpLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor3.8109888077082923
PaDEL2DSpMax3_BhpLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor3.8105536166171654
PaDEL2DSpMax4_BhpLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor3.691666837420095
PaDEL2DSpMax5_BhpLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor3.4990151883098273
PaDEL2DSpMax6_BhpLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor3.48034353160113
PaDEL2DSpMax7_BhpLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor3.0359549217924866
PaDEL2DSpMax8_BhpLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor3.0355409029057037
PaDEL2DSpMin1_BhpSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor2.0615449541610826
PaDEL2DSpMin2_BhpSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor1.9602255046274288
PaDEL2DSpMin3_BhpSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor1.9553271312794056
PaDEL2DSpMin4_BhpSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor1.8451798235395345
PaDEL2DSpMin5_BhpSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor1.7826531031123027
PaDEL2DSpMin6_BhpSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor1.7080296661852368
PaDEL2DSpMin7_BhpSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor1.4167520178013282
PaDEL2DSpMin8_BhpSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilitiesBurden Modified Eigenvalues Descriptor1.4163163930276885
PaDEL2DSpMax1_BhiLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor4.041352944554382
PaDEL2DSpMax2_BhiLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor3.910415179680303
PaDEL2DSpMax3_BhiLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor3.9061661114672437
PaDEL2DSpMax4_BhiLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor3.804896020268879
PaDEL2DSpMax5_BhiLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor3.7050661790298403
PaDEL2DSpMax6_BhiLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor3.6449373016536954
PaDEL2DSpMax7_BhiLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor3.2917020947826856
PaDEL2DSpMax8_BhiLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor3.291666175132343
PaDEL2DSpMin1_BhiSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor2.0004415587785402
PaDEL2DSpMin2_BhiSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor1.8404159849137036
PaDEL2DSpMin3_BhiSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor1.839958546106062
PaDEL2DSpMin4_BhiSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor1.6984721782735406
PaDEL2DSpMin5_BhiSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor1.5600579697208719
PaDEL2DSpMin6_BhiSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor1.5384177170238016
PaDEL2DSpMin7_BhiSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor1.117139748003856
PaDEL2DSpMin8_BhiSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potentialBurden Modified Eigenvalues Descriptor1.1169287734374542
PaDEL2DSpMax1_BhsLargest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor4.665583800554983
PaDEL2DSpMax2_BhsLargest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor4.665565234902508
PaDEL2DSpMax3_BhsLargest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor4.544849367238524
PaDEL2DSpMax4_BhsLargest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor4.54484935144509
PaDEL2DSpMax5_BhsLargest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor4.022031481455287
PaDEL2DSpMax6_BhsLargest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor3.8537308259855836
PaDEL2DSpMax7_BhsLargest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor3.853730493453256
PaDEL2DSpMax8_BhsLargest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor3.805055489965202
PaDEL2DSpMin1_BhsSmallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor2.0385588587243904
PaDEL2DSpMin2_BhsSmallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor1.8682369827293166
PaDEL2DSpMin3_BhsSmallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor1.8680155146875825
PaDEL2DSpMin4_BhsSmallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor1.7325383019792895
PaDEL2DSpMin5_BhsSmallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor1.5656693135392163
PaDEL2DSpMin6_BhsSmallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor1.5533778355232248
PaDEL2DSpMin7_BhsSmallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor1.2155278780792285
PaDEL2DSpMin8_BhsSmallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-stateBurden Modified Eigenvalues Descriptor1.2155242062873843
PaDEL2DC1SP2Doubly bound carbon bound to one other carbon PaDEL Carbon Types Descriptor2
PaDEL2DC2SP2Doubly bound carbon bound to two other carbons PaDEL Carbon Types Descriptor22
PaDEL2DC3SP2Doubly bound carbon bound to three other carbons PaDEL Carbon Types Descriptor4
PaDEL2DC1SP3Singly bound carbon bound to one other carbon PaDEL Carbon Types Descriptor4
PaDEL2DC2SP3Singly bound carbon bound to two other carbons PaDEL Carbon Types Descriptor2
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 Descriptor0.30274943015462097
PaDEL2DSCH-7Simple chain, order 7Chi Chain Descriptor0.5953930253491551
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 Descriptor0.10366807798802438
PaDEL2DVCH-7Valence chain, order 7Chi Chain Descriptor0.1834606412541626
PaDEL2DSC-3Simple cluster, order 3Chi Cluster Descriptor3.5339064615447935
PaDEL2DSC-4Simple cluster, order 4Chi Cluster Descriptor0.0
PaDEL2DSC-5Simple cluster, order 5Chi Cluster Descriptor0.7836512104346331
PaDEL2DSC-6Simple cluster, order 6Chi Cluster Descriptor0.0
PaDEL2DVC-3Valence cluster, order 3Chi Cluster Descriptor1.6057457823610901
PaDEL2DVC-4Valence cluster, order 4Chi Cluster Descriptor0.0
PaDEL2DVC-5Valence cluster, order 5Chi Cluster Descriptor0.19135014475483889
PaDEL2DVC-6Valence cluster, order 6Chi Cluster Descriptor0.0
PaDEL2DSPC-4Simple path cluster, order 4Chi Path Cluster Descriptor7.443744137515161
PaDEL2DSPC-5Simple path cluster, order 5Chi Path Cluster Descriptor10.4419769028289
PaDEL2DSPC-6Simple path cluster, order 6Chi Path Cluster Descriptor12.604789955471853
PaDEL2DVPC-4Valence path cluster, order 4Chi Path Cluster Descriptor2.635523564908436
PaDEL2DVPC-5Valence path cluster, order 5Chi Path Cluster Descriptor2.8078131015820262
PaDEL2DVPC-6Valence path cluster, order 6Chi Path Cluster Descriptor2.9840816994965964
PaDEL2DSP-0Simple path, order 0PaDEL Chi Path Descriptor33.379739930764956
PaDEL2DSP-1Simple path, order 1PaDEL Chi Path Descriptor21.90479499636231
PaDEL2DSP-2Simple path, order 2PaDEL Chi Path Descriptor20.26920268478165
PaDEL2DSP-3Simple path, order 3PaDEL Chi Path Descriptor16.038796111040785
PaDEL2DSP-4Simple path, order 4PaDEL Chi Path Descriptor12.608714950704506
PaDEL2DSP-5Simple path, order 5PaDEL Chi Path Descriptor9.413461913850265
PaDEL2DSP-6Simple path, order 6PaDEL Chi Path Descriptor6.541260776279033
PaDEL2DSP-7Simple path, order 7PaDEL Chi Path Descriptor4.7945141060070595
PaDEL2DASP-0Average simple path, order 0PaDEL Chi Path Descriptor0.7256465202340208
PaDEL2DASP-1Average simple path, order 1PaDEL Chi Path Descriptor0.44703663257882265
PaDEL2DASP-2Average simple path, order 2PaDEL Chi Path Descriptor0.2980765100703184
PaDEL2DASP-3Average simple path, order 3PaDEL Chi Path Descriptor0.19093804894096172
PaDEL2DASP-4Average simple path, order 4PaDEL Chi Path Descriptor0.12608714950704505
PaDEL2DASP-5Average simple path, order 5PaDEL Chi Path Descriptor0.07844551594875221
PaDEL2DASP-6Average simple path, order 6PaDEL Chi Path Descriptor0.05110359981467995
PaDEL2DASP-7Average simple path, order 7PaDEL Chi Path Descriptor0.03449290723746086
PaDEL2DVP-0Valence path, order 0PaDEL Chi Path Descriptor26.927238688944666
PaDEL2DVP-1Valence path, order 1PaDEL Chi Path Descriptor14.83750406684595
PaDEL2DVP-2Valence path, order 2PaDEL Chi Path Descriptor11.314647930298145
PaDEL2DVP-3Valence path, order 3PaDEL Chi Path Descriptor7.301082971190539
PaDEL2DVP-4Valence path, order 4PaDEL Chi Path Descriptor4.543408144498511
PaDEL2DVP-5Valence path, order 5PaDEL Chi Path Descriptor2.972993546268601
PaDEL2DVP-6Valence path, order 6PaDEL Chi Path Descriptor1.6433628956588406
PaDEL2DVP-7Valence path, order 7PaDEL Chi Path Descriptor0.942356292430111
PaDEL2DAVP-0Average valence path, order 0PaDEL Chi Path Descriptor0.5853747541074927
PaDEL2DAVP-1Average valence path, order 1PaDEL Chi Path Descriptor0.3028062054458357
PaDEL2DAVP-2Average valence path, order 2PaDEL Chi Path Descriptor0.1663918813279139
PaDEL2DAVP-3Average valence path, order 3PaDEL Chi Path Descriptor0.08691765441893498
PaDEL2DAVP-4Average valence path, order 4PaDEL Chi Path Descriptor0.04543408144498511
PaDEL2DAVP-5Average valence path, order 5PaDEL Chi Path Descriptor0.024774946218905008
PaDEL2DAVP-6Average valence path, order 6PaDEL Chi Path Descriptor0.012838772622334692
PaDEL2DAVP-7Average valence path, order 7PaDEL Chi Path Descriptor0.0067795416721590715
PaDEL2DSvSum of atomic van der Waals volumes (scaled on carbon atom)Constitutional Descriptor51.716106655811174
PaDEL2DSseSum of atomic Sanderson electronegativities (scaled on carbon atom)Constitutional Descriptor77.15003641660608
PaDEL2DSpeSum of atomic Pauling electronegativities (scaled on carbon atom)Constitutional Descriptor74.90980392156855
PaDEL2DSareSum of atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional Descriptor75.63199999999999
PaDEL2DSpSum of atomic polarizabilities (scaled on carbon atom)Constitutional Descriptor54.46214970059885
PaDEL2DSiSum of first first ionization potentials (scaled on carbon atom)Constitutional Descriptor573.9015269461077
PaDEL2DMvMean atomic van der Waals volumes (scaled on carbon atom)Constitutional Descriptor0.6804750875764628
PaDEL2DMseMean atomic Sanderson electronegativities (scaled on carbon atom)Constitutional Descriptor1.015132058113238
PaDEL2DMpeMean atomic Pauling electronegativities (scaled on carbon atom)Constitutional Descriptor0.9856553147574809
PaDEL2DMareMean atomic Allred-Rochow electronegativities (scaled on carbon atom)Constitutional Descriptor0.995157894736842
PaDEL2DMpMean atomic polarizabilities (scaled on carbon atom)Constitutional Descriptor0.7166072329026164
PaDEL2DMiMean first first ionization potentials (scaled on carbon atom)Constitutional Descriptor7.551335880869837
PaDEL2DCrippenLogPCrippen's LogPCrippen Descriptor8.622620000000008
PaDEL2DCrippenMRCrippen's molar refractivityCrippen Descriptor179.23339999999968
PaDEL2DSpMax_DtLeading eigenvalue from detour matrixDetour Matrix Descriptor552.9793218204744
PaDEL2DSpDiam_DtSpectral diameter from detour matrixDetour Matrix Descriptor805.5699817516827
PaDEL2DSpAD_DtSpectral absolute deviation from detour matrixDetour Matrix Descriptor1105.9586436409488
PaDEL2DSpMAD_DtSpectral mean absolute deviation from detour matrixDetour Matrix Descriptor24.04257920958584
PaDEL2DEE_DtEstrada-like index from detour matrixDetour Matrix Descriptor552.9793218204744
PaDEL2DVE1_DtCoefficient sum of the last eigenvector from detour matrixDetour Matrix Descriptor5.551115123125783E-17
PaDEL2DVE2_DtAverage coefficient sum of the last eigenvector from detour matrixDetour Matrix Descriptor1.206764157201257E-18
PaDEL2DVE3_DtLogarithmic coefficient sum of the last eigenvector from detour matrixDetour Matrix Descriptor-172.17775965109044
PaDEL2DVR1_DtRandic-like eigenvector-based index from detour matrixDetour Matrix Descriptor641.0824947980691
PaDEL2DVR2_DtNormalized Randic-like eigenvector-based index from detour matrixDetour Matrix Descriptor13.936575973871067
PaDEL2DVR3_DtLogarithmic Randic-like eigenvector-based index from detour matrixDetour Matrix Descriptor29.730527470094824
PaDEL2DECCENA topological descriptor combining distance and adjacency informationEccentric Connectivity Index Descriptor1980
PaDEL2DnHBdCount of E-States for (strong) Hydrogen Bond donorsElectrotopological State Atom Type Descriptor2.0
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 Descriptor8.0
PaDEL2DnwHBaCount of E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor28.0
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 Descriptor2.0
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 Descriptor0.0
PaDEL2DnHBint7Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type Descriptor2.0
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 Descriptor0.0
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 Descriptor0.0
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 Descriptor14.0
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 Descriptor4.0
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 Descriptor14.0
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 Descriptor4.0
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 Descriptor14.0
PaDEL2DnsssCHCount of atom-type E-State: >CH-Electrotopological State Atom Type Descriptor2.0
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 Descriptor4.0
PaDEL2DnaasCCount of atom-type E-State: :C:-Electrotopological State Atom Type Descriptor10.0
PaDEL2DnaaaCCount of atom-type E-State: ::C:Electrotopological State Atom Type Descriptor0.0
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 Descriptor4.0
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 Descriptor0.0
PaDEL2DndOCount of atom-type E-State: =OElectrotopological State Atom Type Descriptor4.0
PaDEL2DnssOCount of atom-type E-State: -O-Electrotopological State Atom Type Descriptor0.0
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 Descriptor2.0
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 Descriptor0.9168019100055127
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 Descriptor56.28567723057624
PaDEL2DSwHBaSum of E-States for weak hydrogen bond acceptorsElectrotopological State Atom Type Descriptor32.61924672285485
PaDEL2DSHBint2Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2Electrotopological State Atom Type Descriptor11.694794455859878
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 Descriptor11.201371034595534
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 Descriptor0.0
PaDEL2DSHBint7Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7Electrotopological State Atom Type Descriptor0.40333699167065706
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 Descriptor0.0
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 Descriptor0.0
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 Descriptor0.9168019100055127
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 Descriptor7.347595834536776
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 Descriptor3.4708739212532755
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 Descriptor7.347595834536776
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 Descriptor6.537590436589989
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 Descriptor26.093363874539556
PaDEL2DSsssCHSum of atom-type E-State: >CH-Electrotopological State Atom Type Descriptor-2.5065034808072455
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-1.8719697808046831
PaDEL2DSaasCSum of atom-type E-State: :C:-Electrotopological State Atom Type Descriptor8.397852629119972
PaDEL2DSaaaCSum of atom-type E-State: ::C:Electrotopological State Atom Type Descriptor0.0
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 Descriptor5.457898126176317
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 Descriptor16.75534711547754
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 Descriptor0.0
PaDEL2DSdOSum of atom-type E-State: =OElectrotopological State Atom Type Descriptor49.94790093820319
PaDEL2DSssOSum of atom-type E-State: -O-Electrotopological State Atom Type Descriptor0.0
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 Descriptor0.8798781661967345
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 Descriptor0.45840095500275635
PaDEL2DminwHBdMinimum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DminHBaMinimum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor0.43993908309836716
PaDEL2DminwHBaMinimum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor-0.5343158788956364
PaDEL2DminHBint2Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type Descriptor5.847397227929939
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 Descriptor5.600685517297767
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 Descriptor0.0
PaDEL2DminHBint7Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type Descriptor0.20166849583532848
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 Descriptor0.0
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 Descriptor0.0
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 Descriptor0.45840095500275635
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 Descriptor0.4918188153725554
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 Descriptor0.6527776824983065
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 Descriptor0.4918188153725554
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 Descriptor1.3200220447972777
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 Descriptor1.7699964162623074
PaDEL2DminsssCHMinimum atom-type E-State: >CH-Electrotopological State Atom Type Descriptor-1.2532517404036227
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-0.5343158788956364
PaDEL2DminaasCMinimum atom-type E-State: :C:-Electrotopological State Atom Type Descriptor0.5833131785128436
PaDEL2DminaaaCMinimum atom-type E-State: ::C:Electrotopological State Atom Type Descriptor0.0
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 Descriptor2.7289490630881583
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 Descriptor4.103006079106507
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 Descriptor0.0
PaDEL2DmindOMinimum atom-type E-State: =OElectrotopological State Atom Type Descriptor12.21787488916573
PaDEL2DminssOMinimum atom-type E-State: -O-Electrotopological State Atom Type Descriptor0.0
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 Descriptor0.43993908309836716
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 Descriptor0.45840095500275635
PaDEL2DmaxwHBdMaximum E-States for weak Hydrogen Bond donorsElectrotopological State Atom Type Descriptor0.0
PaDEL2DmaxHBaMaximum E-States for (strong) Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor12.756075579935866
PaDEL2DmaxwHBaMaximum E-States for weak Hydrogen Bond acceptorsElectrotopological State Atom Type Descriptor2.0220861430013968
PaDEL2DmaxHBint2Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2Electrotopological State Atom Type Descriptor5.84739722792994
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 Descriptor5.600685517297767
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 Descriptor0.0
PaDEL2DmaxHBint7Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7Electrotopological State Atom Type Descriptor0.2016684958353286
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 Descriptor0.0
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 Descriptor0.0
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 Descriptor0.45840095500275635
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 Descriptor0.5676207915083245
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 Descriptor1.0826592781283315
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 Descriptor0.5676207915083245
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 Descriptor1.948773173497717
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 Descriptor2.0220861430013968
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 Descriptor1.0575499301098348
PaDEL2DmaxaaaCMaximum atom-type E-State: ::C:Electrotopological State Atom Type Descriptor0.0
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 Descriptor2.7289490630881583
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 Descriptor4.274667478632263
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 Descriptor0.0
PaDEL2DmaxdOMaximum atom-type E-State: =OElectrotopological State Atom Type Descriptor12.756075579935866
PaDEL2DmaxssOMaximum atom-type E-State: -O-Electrotopological State Atom Type Descriptor0.0
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 Descriptor0.4399390830983674
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 Descriptor109.69135802469137
PaDEL2DmeanIMean intrinsic state values IElectrotopological State Atom Type Descriptor2.384594739667204
PaDEL2DhmaxMaximum H E-StateElectrotopological State Atom Type Descriptor1.0826592781283315
PaDEL2DgmaxMaximum E-StateElectrotopological State Atom Type Descriptor12.756075579935866
PaDEL2DhminMinimum H E-StateElectrotopological State Atom Type Descriptor0.08354852638372634
PaDEL2DgminMinimum E-StateElectrotopological State Atom Type Descriptor-1.2532517404036227
PaDEL2DLipoaffinityIndexLipoaffinity indexElectrotopological State Atom Type Descriptor11.774531749690976
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 Descriptor2.586585073736956
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 Descriptor5.756075579935866
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 Descriptor54.41063693171967
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 Descriptor2.6862574427695947
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 Descriptor5.6965021998496645
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 Descriptor61.66808705564681
PaDEL2DETA_AlphaSum of alpha values of all non-hydrogen vertices of a moleculeExtended Topochemical Atom Descriptor22.1619
PaDEL2DETA_AlphaPSum of alpha values of all non-hydrogen vertices of a molecule relative to molecular sizeExtended Topochemical Atom Descriptor0.48178
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 Descriptor0.01822
PaDEL2DETA_Epsilon_1A measure of electronegative atom countExtended Topochemical Atom Descriptor0.63208
PaDEL2DETA_Epsilon_2A measure of electronegative atom countExtended Topochemical Atom Descriptor0.84865
PaDEL2DETA_Epsilon_3A measure of electronegative atom countExtended Topochemical Atom Descriptor0.43939
PaDEL2DETA_Epsilon_4A measure of electronegative atom countExtended Topochemical Atom Descriptor0.55238
PaDEL2DETA_Epsilon_5A measure of electronegative atom countExtended Topochemical Atom Descriptor0.82579
PaDEL2DETA_dEpsilon_AA measure of contribution of unsaturation and electronegative atom countExtended Topochemical Atom Descriptor0.19269
PaDEL2DETA_dEpsilon_BA measure of contribution of unsaturationExtended Topochemical Atom Descriptor0.0797
PaDEL2DETA_dEpsilon_CA measure of contribution of electronegativityExtended Topochemical Atom Descriptor-0.11299
PaDEL2DETA_dEpsilon_DA measure of contribution of hydrogen bond donor atomsExtended Topochemical Atom Descriptor0.02286
PaDEL2DETA_Psi_1A measure of hydrogen bonding propensity of the molecules and/or polar surface areaExtended Topochemical Atom Descriptor0.5677
PaDEL2DETA_dPsi_AA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom Descriptor0.14659
PaDEL2DETA_dPsi_BA measure of hydrogen bonding propensity of the moleculesExtended Topochemical Atom Descriptor0.0
PaDEL2DETA_Shape_PShape index PExtended Topochemical Atom Descriptor0.21487
PaDEL2DETA_Shape_YShape index YExtended Topochemical Atom Descriptor0.36098
PaDEL2DETA_Shape_XShape index XExtended Topochemical Atom Descriptor0.0
PaDEL2DETA_BetaA measure of electronic features of the moleculeExtended Topochemical Atom Descriptor63.5
PaDEL2DETA_BetaPA measure of electronic features of the molecule relative to molecular sizeExtended Topochemical Atom Descriptor1.38043
PaDEL2DETA_Beta_sA measure of electronegative atom count of the moleculeExtended Topochemical Atom Descriptor28.0
PaDEL2DETA_BetaP_sA measure of electronegative atom count of the molecule relative to molecular sizeExtended Topochemical Atom Descriptor0.6087
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 Descriptor0.77174
PaDEL2DETA_dBetaA measure of relative unsaturation contentExtended Topochemical Atom Descriptor7.5
PaDEL2DETA_dBetaPA measure of relative unsaturation content relative to molecular sizeExtended Topochemical Atom Descriptor0.16304
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 Descriptor0.06522
PaDEL2DETA_EtaComposite index EtaExtended Topochemical Atom Descriptor41.47152
PaDEL2DETA_EtaPComposite index Eta relative to molecular sizeExtended Topochemical Atom Descriptor0.90155
PaDEL2DETA_Eta_RComposite index Eta for reference alkaneExtended Topochemical Atom Descriptor101.8536
PaDEL2DETA_Eta_FFunctionality index EtaFExtended Topochemical Atom Descriptor60.38208
PaDEL2DETA_EtaP_FFunctionality index EtaF relative to molecular sizeExtended Topochemical Atom Descriptor1.31265
PaDEL2DETA_Eta_LLocal index Eta_localExtended Topochemical Atom Descriptor9.01276
PaDEL2DETA_EtaP_LLocal index Eta_local relative to molecular sizeExtended Topochemical Atom Descriptor0.19593
PaDEL2DETA_Eta_R_LLocal index Eta_local for reference alkaneExtended Topochemical Atom Descriptor21.90469
PaDEL2DETA_Eta_F_LLocal functionality contribution EtaF_localExtended Topochemical Atom Descriptor12.89193
PaDEL2DETA_EtaP_F_LLocal functionality contribution EtaF_local relative to molecular sizeExtended Topochemical Atom Descriptor0.28026
PaDEL2DETA_Eta_BBranching index EtaBExtended Topochemical Atom Descriptor1.00931
PaDEL2DETA_EtaP_BBranching index EtaB relative to molecular sizeExtended Topochemical Atom Descriptor0.02194
PaDEL2DETA_Eta_B_RCBranching index EtaB (with ring correction)Extended Topochemical Atom Descriptor1.35331
PaDEL2DETA_EtaP_B_RCBranching index EtaB (with ring correction) relative to molecular sizeExtended Topochemical Atom Descriptor0.02942
PaDEL2DFMFComplexity of a moleculeFMFDescriptor0.4473684210526316
PaDEL2DfragCComplexity of a systemPaDEL Fragment Complexity Descriptor331.12
PaDEL2DnHBAccNumber of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)PaDEL HBond Acceptor Count Descriptor10
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 Descriptor10
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 Descriptor8
PaDEL2DnHBAcc_LipinskiNumber of hydrogen bond acceptors (using Lipinski's definition: any nitrogen; any oxygen)PaDEL HBond Acceptor Count Descriptor10
PaDEL2DnHBDonNumber of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)PaDEL HBond Donor Count Descriptor2
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 Descriptor2
PaDEL2DHybRatioFraction of sp3 carbons to sp2 carbonsHybridization Ratio Descriptor0.17647058823529413
PaDEL2DIC0Information content index (neighborhood symmetry of 0-order)Information Content Descriptor1.699371862455506
PaDEL2DIC1Information content index (neighborhood symmetry of 1-order)Information Content Descriptor3.5912313723064884
PaDEL2DIC2Information content index (neighborhood symmetry of 2-order)Information Content Descriptor4.16473647505595
PaDEL2DIC3Information content index (neighborhood symmetry of 3-order)Information Content Descriptor4.681880802803405
PaDEL2DIC4Information content index (neighborhood symmetry of 4-order)Information Content Descriptor4.681880802803406
PaDEL2DIC5Information content index (neighborhood symmetry of 5-order)Information Content Descriptor4.734512381750774
PaDEL2DTIC0Total information content index (neighborhood symmetry of 0-order)Information Content Descriptor129.15226154661846
PaDEL2DTIC1Total information content index (neighborhood symmetry of 1-order)Information Content Descriptor272.93358429529314
PaDEL2DTIC2Total information content index (neighborhood symmetry of 2-order)Information Content Descriptor316.5199721042522
PaDEL2DTIC3Total information content index (neighborhood symmetry of 3-order)Information Content Descriptor355.82294101305877
PaDEL2DTIC4Total information content index (neighborhood symmetry of 4-order)Information Content Descriptor355.8229410130588
PaDEL2DTIC5Total information content index (neighborhood symmetry of 5-order)Information Content Descriptor359.8229410130588
PaDEL2DSIC0Structural information content index (neighborhood symmetry of 0-order)Information Content Descriptor0.2719896891887733
PaDEL2DSIC1Structural information content index (neighborhood symmetry of 1-order)Information Content Descriptor0.5747876179067829
PaDEL2DSIC2Structural information content index (neighborhood symmetry of 2-order)Information Content Descriptor0.6665788721291563
PaDEL2DSIC3Structural information content index (neighborhood symmetry of 3-order)Information Content Descriptor0.749349411101435
PaDEL2DSIC4Structural information content index (neighborhood symmetry of 4-order)Information Content Descriptor0.7493494111014352
PaDEL2DSIC5Structural information content index (neighborhood symmetry of 5-order)Information Content Descriptor0.7577732570622152
PaDEL2DCIC0Complementary information content index (neighborhood symmetry of 0-order)Information Content Descriptor4.54855565098808
PaDEL2DCIC1Complementary information content index (neighborhood symmetry of 1-order)Information Content Descriptor2.6566961411370977
PaDEL2DCIC2Complementary information content index (neighborhood symmetry of 2-order)Information Content Descriptor2.0831910383876364
PaDEL2DCIC3Complementary information content index (neighborhood symmetry of 3-order)Information Content Descriptor1.5660467106401814
PaDEL2DCIC4Complementary information content index (neighborhood symmetry of 4-order)Information Content Descriptor1.5660467106401805
PaDEL2DCIC5Complementary information content index (neighborhood symmetry of 5-order)Information Content Descriptor1.5134151316928124
PaDEL2DBIC0Bond information content index (neighborhood symmetry of 0-order)Information Content Descriptor0.25719493074520217
PaDEL2DBIC1Bond information content index (neighborhood symmetry of 1-order)Information Content Descriptor0.5435223005021057
PaDEL2DBIC2Bond information content index (neighborhood symmetry of 2-order)Information Content Descriptor0.6303206101849164
PaDEL2DBIC3Bond information content index (neighborhood symmetry of 3-order)Information Content Descriptor0.7085888824205722
PaDEL2DBIC4Bond information content index (neighborhood symmetry of 4-order)Information Content Descriptor0.7085888824205723
PaDEL2DBIC5Bond information content index (neighborhood symmetry of 5-order)Information Content Descriptor0.7165545170185345
PaDEL2DMIC0Modified information content index (neighborhood symmetry of 0-order)Information Content Descriptor19.218172158327675
PaDEL2DMIC1Modified information content index (neighborhood symmetry of 1-order)Information Content Descriptor36.58814752442197
PaDEL2DMIC2Modified information content index (neighborhood symmetry of 2-order)Information Content Descriptor42.482404396840295
PaDEL2DMIC3Modified information content index (neighborhood symmetry of 3-order)Information Content Descriptor42.42505987086942
PaDEL2DMIC4Modified information content index (neighborhood symmetry of 4-order)Information Content Descriptor43.003595395501
PaDEL2DMIC5Modified information content index (neighborhood symmetry of 5-order)Information Content Descriptor43.05663881823785
PaDEL2DZMIC0Z-modified information content index (neighborhood symmetry of 0-order)Information Content Descriptor145.78391010822253
PaDEL2DZMIC1Z-modified information content index (neighborhood symmetry of 1-order)Information Content Descriptor86.90305738135461
PaDEL2DZMIC2Z-modified information content index (neighborhood symmetry of 2-order)Information Content Descriptor61.13435447599875
PaDEL2DZMIC3Z-modified information content index (neighborhood symmetry of 3-order)Information Content Descriptor57.93334950769799
PaDEL2DZMIC4Z-modified information content index (neighborhood symmetry of 4-order)Information Content Descriptor56.223913974306626
PaDEL2DZMIC5Z-modified information content index (neighborhood symmetry of 5-order)Information Content Descriptor55.88202686762837
PaDEL2DKier1First kappa shape index Kappa Shape Indices Descriptor38.7963348604748
PaDEL2DKier2Second kappa shape index Kappa Shape Indices Descriptor18.84083044982699
PaDEL2DKier3Third kappa (κ) shape index Kappa Shape Indices Descriptor11.798185941043084
PaDEL2DnAtomLCNumber of atoms in the largest chainLargest Chain Descriptor9
PaDEL2DnAtomPNumber of atoms in the largest pi systemLargest Pi System Descriptor16
PaDEL2DnAtomLACNumber of atoms in the longest aliphatic chainLongest Aliphatic Chain Descriptor4
PaDEL2DMLogPMannhold LogPMannhold Log PDescriptor3.88
PaDEL2DMcGowan_VolumeMcGowan characteristic volumeMc Gowan Volume Descriptor4.769200000000008
PaDEL2DMDEC-11Molecular distance edge between all primary carbonsMDEDescriptor0.3706472134140562
PaDEL2DMDEC-12Molecular distance edge between all primary and secondary carbonsMDEDescriptor5.700140777734815
PaDEL2DMDEC-13Molecular distance edge between all primary and tertiary carbonsMDEDescriptor7.086641695210652
PaDEL2DMDEC-14Molecular distance edge between all primary and quaternary carbons MDEDescriptor0.0
PaDEL2DMDEC-22Molecular distance edge between all secondary carbons MDEDescriptor11.777085349313541
PaDEL2DMDEC-23Molecular distance edge between all secondary and tertiary carbonsMDEDescriptor32.59947966119673
PaDEL2DMDEC-24Molecular distance edge between all secondary and quaternary carbons MDEDescriptor0.0
PaDEL2DMDEC-33Molecular distance edge between all tertiary carbonsMDEDescriptor17.310565163080053
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 MDEDescriptor0.5716962002254384
PaDEL2DMDEO-12Molecular distance edge between all primary and secondary oxygens MDEDescriptor0.0
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 MDEDescriptor2.4124147034144157
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-0.489
PaDEL2DMLFER_BHOverall or summation solute hydrogen bond basicityMLFERDescriptor2.367
PaDEL2DMLFER_BOOverall or summation solute hydrogen bond basicityMLFERDescriptor2.3859999999999997
PaDEL2DMLFER_SCombined dipolarity/polarizabilityMLFERDescriptor4.779
PaDEL2DMLFER_EExcessive molar refractionMLFERDescriptor4.222
PaDEL2DMLFER_LSolute gas-hexadecane partition coefficientMLFERDescriptor23.694
PaDEL2DMPC2Molecular path count of order 2Path Count Descriptor68.0
PaDEL2DMPC3Molecular path count of order 3Path Count Descriptor84.0
PaDEL2DMPC4Molecular path count of order 4Path Count Descriptor100.0
PaDEL2DMPC5Molecular path count of order 5Path Count Descriptor120.0
PaDEL2DMPC6Molecular path count of order 6Path Count Descriptor128.0
PaDEL2DMPC7Molecular path count of order 7Path Count Descriptor139.0
PaDEL2DMPC8Molecular path count of order 8Path Count Descriptor144.0
PaDEL2DMPC9Molecular path count of order 9Path Count Descriptor172.0
PaDEL2DMPC10Molecular path count of order 10Path Count Descriptor176.0
PaDEL2DTPCTotal path count (up to order 10)Path Count Descriptor1226.0
PaDEL2DpiPC1Conventional bond order ID number of order 1 (ln(1+x)Path Count Descriptor4.22683374526818
PaDEL2DpiPC2Conventional bond order ID number of order 2 (ln(1+x)Path Count Descriptor4.820281565605037
PaDEL2DpiPC3Conventional bond order ID number of order 3 (ln(1+x)Path Count Descriptor5.337538079701318
PaDEL2DpiPC4Conventional bond order ID number of order 4 (ln(1+x)Path Count Descriptor5.8888779583328805
PaDEL2DpiPC5Conventional bond order ID number of order 5 (ln(1+x)Path Count Descriptor6.399010821419971
PaDEL2DpiPC6Conventional bond order ID number of order 6 (ln(1+x)Path Count Descriptor6.69811391153322
PaDEL2DpiPC7Conventional bond order ID number of order 7 (ln(1+x)Path Count Descriptor7.120141173643387
PaDEL2DpiPC8Conventional bond order ID number of order 8 (ln(1+x)Path Count Descriptor7.469083884921234
PaDEL2DpiPC9Conventional bond order ID number of order 9 (ln(1+x)Path Count Descriptor7.941659587710899
PaDEL2DpiPC10Conventional bond order ID number of order 10 (ln(1+x)Path Count Descriptor8.334043792055162
PaDEL2DTpiPCTotal conventional bond order (up to order 10) (ln(1+x))Path Count Descriptor9.407180373211707
PaDEL2DR_TpiPCTPCRatio of total conventional bond order (up to order 10) with total path count (up to order 10)Path Count Descriptor9.930254639070148
PaDEL2DPetitjeanNumberPetitjean numberPetitjean Number Descriptor0.48148148148148145
PaDEL2DnRingNumber of ringsRing Count Descriptor4.0
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 Descriptor4.0
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 Descriptor0.0
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 Descriptor0.0
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 Descriptor4.0
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 Descriptor4.0
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 Descriptor0.0
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 Descriptor13.0
PaDEL2DRotBFracFraction of rotatable bonds, excluding terminal bondsPaDEL Rotatable Bonds Count Descriptor0.2653061224489796
PaDEL2DnRotBtNumber of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count Descriptor19.0
PaDEL2DRotBtFracFraction of rotatable bonds, including terminal bondsPaDEL Rotatable Bonds Count Descriptor0.3877551020408163
PaDEL2DLipinskiFailuresNumber failures of the Lipinski's Rule Of 5Rule Of Five Descriptor2
PaDEL2DtopoRadiusTopological radius (minimum atom eccentricity)Topological Descriptor14.0
PaDEL2DtopoDiameterTopological diameter (maximum atom eccentricity)Topological Descriptor27.0
PaDEL2DtopoShapePetitjean topological shape index Topological Descriptor0.9285714285714286
PaDEL2DGGI1Topological charge index of order 1Topological Charge Descriptor11.0
PaDEL2DGGI2Topological charge index of order 2Topological Charge Descriptor6.222222222222211
PaDEL2DGGI3Topological charge index of order 3Topological Charge Descriptor3.125
PaDEL2DGGI4Topological charge index of order 4Topological Charge Descriptor2.5511111111111116
PaDEL2DGGI5Topological charge index of order 5Topological Charge Descriptor2.0555555555555522
PaDEL2DGGI6Topological charge index of order 6Topological Charge Descriptor1.5428571428571412
PaDEL2DGGI7Topological charge index of order 7Topological Charge Descriptor0.7465277777777775
PaDEL2DGGI8Topological charge index of order 8Topological Charge Descriptor0.8203577727387258
PaDEL2DGGI9Topological charge index of order 9Topological Charge Descriptor0.41375000000000023
PaDEL2DGGI10Topological charge index of order 10Topological Charge Descriptor0.321803897561473
PaDEL2DJGI1Mean topological charge index of order 1Topological Charge Descriptor0.22448979591836735
PaDEL2DJGI2Mean topological charge index of order 2Topological Charge Descriptor0.09150326797385604
PaDEL2DJGI3Mean topological charge index of order 3Topological Charge Descriptor0.043402777777777776
PaDEL2DJGI4Mean topological charge index of order 4Topological Charge Descriptor0.03865319865319866
PaDEL2DJGI5Mean topological charge index of order 5Topological Charge Descriptor0.032118055555555504
PaDEL2DJGI6Mean topological charge index of order 6Topological Charge Descriptor0.021428571428571404
PaDEL2DJGI7Mean topological charge index of order 7Topological Charge Descriptor0.010664682539682535
PaDEL2DJGI8Mean topological charge index of order 8Topological Charge Descriptor0.015776111014206264
PaDEL2DJGI9Mean topological charge index of order 9Topological Charge Descriptor0.007522727272727277
PaDEL2DJGI10Mean topological charge index of order 10Topological Charge Descriptor0.005959331436323574
PaDEL2DJGTGlobal topological charge indexTopological Charge Descriptor0.5389825600568444
PaDEL2DSpMax_DLeading eigenvalue from topological distance matrixTopological Distance Matrix Descriptor451.82301432128605
PaDEL2DSpDiam_DSpectral diameter from topological distance matrixTopological Distance Matrix Descriptor699.1708194115257
PaDEL2DSpAD_DSpectral absolute deviation from topological distance matrixTopological Distance Matrix Descriptor903.646028642572
PaDEL2DSpMAD_DSpectral mean absolute deviation from topological distance matrixTopological Distance Matrix Descriptor19.644478883534177
PaDEL2DEE_DEstrada-like index from topological distance matrixTopological Distance Matrix Descriptor451.82301432128605
PaDEL2DVE1_DCoefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix Descriptor8.326672684688674E-17
PaDEL2DVE2_DAverage coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix Descriptor1.8101462358018856E-18
PaDEL2DVE3_DLogarithmic coefficient sum of the last eigenvector from topological distance matrixTopological Distance Matrix Descriptor-170.31262015379286
PaDEL2DVR1_DRandic-like eigenvector-based index from topological distance matrixTopological Distance Matrix Descriptor654.1179377443667
PaDEL2DVR2_DNormalized Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix Descriptor14.219955168355797
PaDEL2DVR3_DLogarithmic Randic-like eigenvector-based index from topological distance matrixTopological Distance Matrix Descriptor29.823123273451476
PaDEL2DTopoPSATopological polar surface areaTPSADescriptor141.78
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]VABCDescriptor587.7014481547794
PaDEL2DVAdjMatVertex adjacency information (magnitude)VAdj Ma Descriptor6.523561956057013
PaDEL2DMWC2Molecular walk count of order 2 (ln(1+x)Walk Count Descriptor5.459585514144159
PaDEL2DMWC3Molecular walk count of order 3 (ln(1+x)Walk Count Descriptor6.289715570908998
PaDEL2DMWC4Molecular walk count of order 4 (ln(1+x)Walk Count Descriptor7.150701457592526
PaDEL2DMWC5Molecular walk count of order 5 (ln(1+x)Walk Count Descriptor7.993957547573565
PaDEL2DMWC6Molecular walk count of order 6 (ln(1+x)Walk Count Descriptor8.855235623206967
PaDEL2DMWC7Molecular walk count of order 7 (ln(1+x)Walk Count Descriptor9.703877405604631
PaDEL2DMWC8Molecular walk count of order 8 (ln(1+x)Walk Count Descriptor10.56553098804474
PaDEL2DMWC9Molecular walk count of order 9 (ln(1+x)Walk Count Descriptor11.41737225563662
PaDEL2DMWC10Molecular walk count of order 10 (ln(1+x)Walk Count Descriptor12.279448564083745
PaDEL2DTWCTotal walk count (up to order 10)Walk Count Descriptor174.71542492679595
PaDEL2DSRW2Self-returning walk count of order 2 (ln(1+x)Walk Count Descriptor4.59511985013459
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 Descriptor5.916202062607435
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 Descriptor7.413970290190444
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 Descriptor8.989569004807029
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 Descriptor10.603088860335872
PaDEL2DTSRWTotal self-return walk count (up to order 10) (ln(1+x))Walk Count Descriptor10.828718203979754
PaDEL2DMWMolecular weightPaDEL Weight Descriptor656.1705588000009
PaDEL2DAMWAverage molecular weight (Molecular weight / Total number of atoms)PaDEL Weight Descriptor8.633823142105275
PaDEL2DWTPT-1Molecular IDPaDEL Weighted Path Descriptor92.56462977291739
PaDEL2DWTPT-2Molecular ID / number of atomsPaDEL Weighted Path Descriptor2.0122745602808125
PaDEL2DWTPT-3Sum of path lengths starting from heteroatomsPaDEL Weighted Path Descriptor33.488563858022076
PaDEL2DWTPT-4Sum of path lengths starting from oxygensPaDEL Weighted Path Descriptor9.942012865469298
PaDEL2DWTPT-5Sum of path lengths starting from nitrogensPaDEL Weighted Path Descriptor18.401959898092727
PaDEL2DWPATHWeiner path number Wiener Numbers Descriptor10011.0
PaDEL2DWPOLWeiner polarity number Wiener Numbers Descriptor72.0
PaDEL2DXLogPXLogPXLog PDescriptor11.164000000000001
PaDEL2DZagrebSum of the squares of atom degree over all heavy atoms iZagreb Index Descriptor234.0
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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.