Levofloxacin

Levofloxacin



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ToolTypeDescriptorDescriptionDescriptor classResult
Pybel 2D HBA1 Number of Hydrogen Bond Acceptors 1 (JoelLib) Constitutional descriptor 6
Pybel 2D HBA2 Number of Hydrogen Bond Acceptors 2 (JoelLib) Constitutional descriptor 7
Pybel 2D HBD Number of Hydrogen Bond Donors (JoelLib) Constitutional descriptor 1
Pybel 2D MR molar refractivity Molecular property descriptor 0
Pybel 2D MW Molecular weight PaDEL Weight descriptor 361.3675
Pybel 2D MW Molecular weight PaDEL Weight Descriptor 361.3675
Pybel 2D TPSA Topological polar surface area Molecular property descriptor 0
Pybel 2D TPSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSADescriptor 0
Pybel 2D abonds Number of aromatic bonds Constitutional descriptor Not available
Pybel 2D atoms Number of atoms Constitutional descriptor Not available
Pybel 2D bonds Number of bonds Constitutional descriptor Not available
Pybel 2D dbonds Number of double bonds Constitutional descriptor Not available
Pybel 2D logP octanol/water partition coefficient Molecular property descriptor 0
Pybel 2D nF Number of Fluorine Atoms Constitutional descriptor 1
Pybel 2D nF Number of fluorine atoms Atom Count Descriptor 1
Pybel 2D sbonds Number of single bonds Constitutional descriptor Not available
Pybel 2D tbonds Number of triple bonds Constitutional descriptor Not available
PaDEL 3D Ae A total size index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 62.4826
PaDEL 3D Ai A total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 65.4053
PaDEL 3D Am A total size index / weighted by relative mass PaDEL WHIM Descriptor 42.3116
PaDEL 3D Ap A total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 47.5706
PaDEL 3D As A total size index / weighted by relative I-state PaDEL WHIM Descriptor 63.8855
PaDEL 3D Au A total size index / unweighted PaDEL WHIM Descriptor 62.5728
PaDEL 3D Av A total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 44.9951
PaDEL 3D DPSA-1 Difference of PPSA-1 and PNSA-1 CPSADescriptor 338.566
PaDEL 3D DPSA-2 Difference of FPSA-2 and PNSA-2 CPSADescriptor 1566.0447
PaDEL 3D DPSA-3 Difference of PPSA-3 and PNSA-3 CPSADescriptor 80.5374
PaDEL 3D De D total accessibility index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 1.2482
PaDEL 3D Di D total accessibility index / weighted by relative first ionization potential PaDEL WHIM Descriptor 1.3448
PaDEL 3D Dm D total accessibility index / weighted by relative mass PaDEL WHIM Descriptor 0.7674
PaDEL 3D Dp D total accessibility index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.9347
PaDEL 3D Ds D total accessibility index / weighted by relative I-state PaDEL WHIM Descriptor 1.2755
PaDEL 3D Du D total accessibility index / unweighted PaDEL WHIM Descriptor 1.2812
PaDEL 3D Dv D total accessibility index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.8507
PaDEL 3D E1e 1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.486
PaDEL 3D E1i 1st component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.4899
PaDEL 3D E1m 1st component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.4151
PaDEL 3D E1p 1st component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.4006
PaDEL 3D E1s 1st component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.4956
PaDEL 3D E1u 1st component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.4787
PaDEL 3D E1v 1st component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.3992
PaDEL 3D E2e 2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.4313
PaDEL 3D E2i 2nd component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.4579
PaDEL 3D E2m 2nd component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.2929
PaDEL 3D E2p 2nd component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.3145
PaDEL 3D E2s 2nd component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.4413
PaDEL 3D E2u 2nd component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.4282
PaDEL 3D E2v 2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.2996
PaDEL 3D E3e 3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.3309
PaDEL 3D E3i 3rd component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.397
PaDEL 3D E3m 3rd component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.0594
PaDEL 3D E3p 3rd component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.2196
PaDEL 3D E3s 3rd component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.3385
PaDEL 3D E3u 3rd component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.3743
PaDEL 3D E3v 3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.1519
PaDEL 3D FNSA-1 PNSA-1 / total molecular surface area CPSADescriptor 0.2509
PaDEL 3D FNSA-2 PNSA-2 / total molecular surface area CPSADescriptor -0.5782
PaDEL 3D FNSA-3 PNSA-3 / total molecular surface area CPSADescriptor -0.0571
PaDEL 3D FPSA-1 PPSA-1 / total molecular surface area CPSADescriptor 0.7491
PaDEL 3D FPSA-2 PPSA-2 / total molecular surface area CPSADescriptor 1.7263
PaDEL 3D FPSA-3 PPSA-3 / total molecular surface area CPSADescriptor 0.0614
PaDEL 3D GRAV-1 Gravitational index of heavy atoms Gravitational Index Descriptor 2377.4222
PaDEL 3D GRAV-2 Square root of gravitational index of heavy atoms Gravitational Index Descriptor 48.7588
PaDEL 3D GRAV-3 Cube root of gravitational index of heavy atoms Gravitational Index Descriptor 13.3465
PaDEL 3D GRAV-4 Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 5564.2818
PaDEL 3D GRAV-5 Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 74.5941
PaDEL 3D GRAV-6 Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 17.7202
PaDEL 3D GRAVH-1 Gravitational index - hydrogens included Gravitational Index Descriptor 2584.018
PaDEL 3D GRAVH-2 Square root of hydrogen-included gravitational index Gravitational Index Descriptor 50.8332
PaDEL 3D GRAVH-3 Cube root of hydrogen-included gravitational index Gravitational Index Descriptor 13.7225
PaDEL 3D Ke K global shape index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.6584
PaDEL 3D Ki K global shape index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.648
PaDEL 3D Km K global shape index / weighted by relative mass PaDEL WHIM Descriptor 0.7127
PaDEL 3D Kp K global shape index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.6772
PaDEL 3D Ks K global shape index / weighted by relative I-state PaDEL WHIM Descriptor 0.658
PaDEL 3D Ku K global shape index / unweighted PaDEL WHIM Descriptor 0.6537
PaDEL 3D Kv K global shape index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.6901
PaDEL 3D L1e 1st component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 14.1999
PaDEL 3D L1i 1st component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 14.2205
PaDEL 3D L1m 1st component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 13.1877
PaDEL 3D L1p 1st component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 12.877
PaDEL 3D L1s 1st component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 14.3451
PaDEL 3D L1u 1st component size directional WHIM index / unweighted PaDEL WHIM Descriptor 14.0648
PaDEL 3D L1v 1st component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 12.8913
PaDEL 3D L2e 2nd component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 3.2552
PaDEL 3D L2i 2nd component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 3.3413
PaDEL 3D L2m 2nd component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 2.7178
PaDEL 3D L2p 2nd component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 2.7752
PaDEL 3D L2s 2nd component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 3.2954
PaDEL 3D L2u 2nd component size directional WHIM index / unweighted PaDEL WHIM Descriptor 3.2335
PaDEL 3D L2v 2nd component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 2.7235
PaDEL 3D L3e 3rd component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.9315
PaDEL 3D L3i 3rd component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 1.0187
PaDEL 3D L3m 3rd component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.4068
PaDEL 3D L3p 3rd component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.7561
PaDEL 3D L3s 3rd component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.9417
PaDEL 3D L3u 3rd component size directional WHIM index / unweighted PaDEL WHIM Descriptor 0.9882
PaDEL 3D L3v 3rd component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.6331
PaDEL 3D LOBMAX The maximum L/B ratio Length Over Breadth Descriptor 1.8112
PaDEL 3D LOBMIN The L/B ratio for the rotation that results in the minimum area Length Over Breadth Descriptor 1.6925
PaDEL 3D MOMI-R Radius of gyration Moment Of Inertia Descriptor 7.2352
PaDEL 3D MOMI-X Moment of inertia along X axis Moment Of Inertia Descriptor 5442.5843
PaDEL 3D MOMI-XY X/Y Moment Of Inertia Descriptor 1.1674
PaDEL 3D MOMI-XZ X/Z Moment Of Inertia Descriptor 5.0719
PaDEL 3D MOMI-Y Moment of inertia along Y axis Moment Of Inertia Descriptor 4662.2485
PaDEL 3D MOMI-YZ Y/Z Moment Of Inertia Descriptor 4.3447
PaDEL 3D MOMI-Z Moment of inertia along Z axis Moment Of Inertia Descriptor 1073.0774
PaDEL 3D P1e 1st component shape directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.7723
PaDEL 3D P1i 1st component shape directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.7653
PaDEL 3D P1m 1st component shape directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.8085
PaDEL 3D P1p 1st component shape directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.7848
PaDEL 3D P1s 1st component shape directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.772
PaDEL 3D P1u 1st component shape directional WHIM index / unweighted PaDEL WHIM Descriptor 0.7691
PaDEL 3D P1v 1st component shape directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.7934
PaDEL 3D P2e 2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.177
PaDEL 3D P2i 2nd component shape directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.1798
PaDEL 3D P2m 2nd component shape directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.1666
PaDEL 3D P2p 2nd component shape directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.1691
PaDEL 3D P2s 2nd component shape directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.1773
PaDEL 3D P2u 2nd component shape directional WHIM index / unweighted PaDEL WHIM Descriptor 0.1768
PaDEL 3D P2v 2nd component shape directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.1676
PaDEL 3D PNSA-1 Partial negative surface area -- sum of surface area on negative parts of molecule CPSADescriptor 170.4999
PaDEL 3D PNSA-2 Partial negative surface area * total negative charge on the molecule CPSADescriptor -392.9133
PaDEL 3D PNSA-3 Charge weighted partial negative surface area CPSADescriptor -38.8077
PaDEL 3D PPSA-1 Partial positive surface area -- sum of surface area on positive parts of molecule CPSADescriptor 509.0659
PaDEL 3D PPSA-2 Partial positive surface area * total positive charge on the molecule CPSADescriptor 1173.1314
PaDEL 3D PPSA-3 Charge weighted partial positive surface area CPSADescriptor 41.7296
PaDEL 3D RDF100e Radial distribution function - 100 / weighted by relative Sanderson electronegativities RDFDescriptor 9.3454
PaDEL 3D RDF100i Radial distribution function - 100 / weighted by relative first ionization potential RDFDescriptor 12.1557
PaDEL 3D RDF100m Radial distribution function - 100 / weighted by relative mass RDFDescriptor 2.2001
PaDEL 3D RDF100p Radial distribution function - 100 / weighted by relative polarizabilities RDFDescriptor 3.8398
PaDEL 3D RDF100s Radial distribution function - 100 / weighted by relative I-state RDFDescriptor 8.7078
PaDEL 3D RDF100u Radial distribution function - 100 / unweighted RDFDescriptor 9.4716
PaDEL 3D RDF100v Radial distribution function - 100 / weighted by relative van der Waals volumes RDFDescriptor 3.1553
PaDEL 3D RDF105e Radial distribution function - 105 / weighted by relative Sanderson electronegativities RDFDescriptor 6.8111
PaDEL 3D RDF105i Radial distribution function - 105 / weighted by relative first ionization potential RDFDescriptor 8.6895
PaDEL 3D RDF105m Radial distribution function - 105 / weighted by relative mass RDFDescriptor 2.0817
PaDEL 3D RDF105p Radial distribution function - 105 / weighted by relative polarizabilities RDFDescriptor 2.0565
PaDEL 3D RDF105s Radial distribution function - 105 / weighted by relative I-state RDFDescriptor 8.5291
PaDEL 3D RDF105u Radial distribution function - 105 / unweighted RDFDescriptor 6.5593
PaDEL 3D RDF105v Radial distribution function - 105 / weighted by relative van der Waals volumes RDFDescriptor 1.8933
PaDEL 3D RDF10e Radial distribution function - 010 / weighted by relative Sanderson electronegativities RDFDescriptor 8.4359
PaDEL 3D RDF10i Radial distribution function - 010 / weighted by relative first ionization potential RDFDescriptor 10.6442
PaDEL 3D RDF10m Radial distribution function - 010 / weighted by relative mass RDFDescriptor 0.7682
PaDEL 3D RDF10p Radial distribution function - 010 / weighted by relative polarizabilities RDFDescriptor 3.2396
PaDEL 3D RDF10s Radial distribution function - 010 / weighted by relative I-state RDFDescriptor 6.7751
PaDEL 3D RDF10u Radial distribution function - 010 / unweighted RDFDescriptor 8.6121
PaDEL 3D RDF10v Radial distribution function - 010 / weighted by relative van der Waals volumes RDFDescriptor 2.2652
PaDEL 3D RDF110e Radial distribution function - 110 / weighted by relative Sanderson electronegativities RDFDescriptor 2.1326
PaDEL 3D RDF110i Radial distribution function - 110 / weighted by relative first ionization potential RDFDescriptor 2.3713
PaDEL 3D RDF110m Radial distribution function - 110 / weighted by relative mass RDFDescriptor 0.8004
PaDEL 3D RDF110p Radial distribution function - 110 / weighted by relative polarizabilities RDFDescriptor 0.6014
PaDEL 3D RDF110s Radial distribution function - 110 / weighted by relative I-state RDFDescriptor 3.97
PaDEL 3D RDF110u Radial distribution function - 110 / unweighted RDFDescriptor 1.799
PaDEL 3D RDF110v Radial distribution function - 110 / weighted by relative van der Waals volumes RDFDescriptor 0.6523
PaDEL 3D RDF115e Radial distribution function - 115 / weighted by relative Sanderson electronegativities RDFDescriptor 5.6046
PaDEL 3D RDF115i Radial distribution function - 115 / weighted by relative first ionization potential RDFDescriptor 7.3577
PaDEL 3D RDF115m Radial distribution function - 115 / weighted by relative mass RDFDescriptor 1.0127
PaDEL 3D RDF115p Radial distribution function - 115 / weighted by relative polarizabilities RDFDescriptor 1.2061
PaDEL 3D RDF115s Radial distribution function - 115 / weighted by relative I-state RDFDescriptor 7.604
PaDEL 3D RDF115u Radial distribution function - 115 / unweighted RDFDescriptor 5.1898
PaDEL 3D RDF115v Radial distribution function - 115 / weighted by relative van der Waals volumes RDFDescriptor 1.0093
PaDEL 3D RDF120e Radial distribution function - 120 / weighted by relative Sanderson electronegativities RDFDescriptor 0.9608
PaDEL 3D RDF120i Radial distribution function - 120 / weighted by relative first ionization potential RDFDescriptor 1.3386
PaDEL 3D RDF120m Radial distribution function - 120 / weighted by relative mass RDFDescriptor 0.2844
PaDEL 3D RDF120p Radial distribution function - 120 / weighted by relative polarizabilities RDFDescriptor 0.4332
PaDEL 3D RDF120s Radial distribution function - 120 / weighted by relative I-state RDFDescriptor 0.6343
PaDEL 3D RDF120u Radial distribution function - 120 / unweighted RDFDescriptor 1.0337
PaDEL 3D RDF120v Radial distribution function - 120 / weighted by relative van der Waals volumes RDFDescriptor 0.3589
PaDEL 3D RDF125e Radial distribution function - 125 / weighted by relative Sanderson electronegativities RDFDescriptor 0.5612
PaDEL 3D RDF125i Radial distribution function - 125 / weighted by relative first ionization potential RDFDescriptor 0.7159
PaDEL 3D RDF125m Radial distribution function - 125 / weighted by relative mass RDFDescriptor 0.2626
PaDEL 3D RDF125p Radial distribution function - 125 / weighted by relative polarizabilities RDFDescriptor 0.1567
PaDEL 3D RDF125s Radial distribution function - 125 / weighted by relative I-state RDFDescriptor 0.9588
PaDEL 3D RDF125u Radial distribution function - 125 / unweighted RDFDescriptor 0.5309
PaDEL 3D RDF125v Radial distribution function - 125 / weighted by relative van der Waals volumes RDFDescriptor 0.1713
PaDEL 3D RDF130e Radial distribution function - 130 / weighted by relative Sanderson electronegativities RDFDescriptor 0.3464
PaDEL 3D RDF130i Radial distribution function - 130 / weighted by relative first ionization potential RDFDescriptor 0.3668
PaDEL 3D RDF130m Radial distribution function - 130 / weighted by relative mass RDFDescriptor 0.1609
PaDEL 3D RDF130p Radial distribution function - 130 / weighted by relative polarizabilities RDFDescriptor 0.0832
PaDEL 3D RDF130s Radial distribution function - 130 / weighted by relative I-state RDFDescriptor 0.8807
PaDEL 3D RDF130u Radial distribution function - 130 / unweighted RDFDescriptor 0.27
PaDEL 3D RDF130v Radial distribution function - 130 / weighted by relative van der Waals volumes RDFDescriptor 0.1083
PaDEL 3D RDF135e Radial distribution function - 135 / weighted by relative Sanderson electronegativities RDFDescriptor 2.5271
PaDEL 3D RDF135i Radial distribution function - 135 / weighted by relative first ionization potential RDFDescriptor 2.9763
PaDEL 3D RDF135m Radial distribution function - 135 / weighted by relative mass RDFDescriptor 0.2243
PaDEL 3D RDF135p Radial distribution function - 135 / weighted by relative polarizabilities RDFDescriptor 0.4655
PaDEL 3D RDF135s Radial distribution function - 135 / weighted by relative I-state RDFDescriptor 4.6397
PaDEL 3D RDF135u Radial distribution function - 135 / unweighted RDFDescriptor 2.0918
PaDEL 3D RDF135v Radial distribution function - 135 / weighted by relative van der Waals volumes RDFDescriptor 0.4282
PaDEL 3D RDF140e Radial distribution function - 140 / weighted by relative Sanderson electronegativities RDFDescriptor 0.2335
PaDEL 3D RDF140i Radial distribution function - 140 / weighted by relative first ionization potential RDFDescriptor 0.3822
PaDEL 3D RDF140m Radial distribution function - 140 / weighted by relative mass RDFDescriptor 0.0018
PaDEL 3D RDF140p Radial distribution function - 140 / weighted by relative polarizabilities RDFDescriptor 0.0418
PaDEL 3D RDF140s Radial distribution function - 140 / weighted by relative I-state RDFDescriptor 0.0933
PaDEL 3D RDF140u Radial distribution function - 140 / unweighted RDFDescriptor 0.2621
PaDEL 3D RDF140v Radial distribution function - 140 / weighted by relative van der Waals volumes RDFDescriptor 0.0192
PaDEL 3D RDF145e Radial distribution function - 145 / weighted by relative Sanderson electronegativities RDFDescriptor 0.0006
PaDEL 3D RDF145i Radial distribution function - 145 / weighted by relative first ionization potential RDFDescriptor 0.001
PaDEL 3D RDF145m Radial distribution function - 145 / weighted by relative mass RDFDescriptor 4.847e-6
PaDEL 3D RDF145p Radial distribution function - 145 / weighted by relative polarizabilities RDFDescriptor 0.0001
PaDEL 3D RDF145s Radial distribution function - 145 / weighted by relative I-state RDFDescriptor 0.0002
PaDEL 3D RDF145u Radial distribution function - 145 / unweighted RDFDescriptor 0.0007
PaDEL 3D RDF145v Radial distribution function - 145 / weighted by relative van der Waals volumes RDFDescriptor 5.051e-5
PaDEL 3D RDF150e Radial distribution function - 150 / weighted by relative Sanderson electronegativities RDFDescriptor 1.623e-26
PaDEL 3D RDF150i Radial distribution function - 150 / weighted by relative first ionization potential RDFDescriptor 2.657e-26
PaDEL 3D RDF150m Radial distribution function - 150 / weighted by relative mass RDFDescriptor 1.283e-28
PaDEL 3D RDF150p Radial distribution function - 150 / weighted by relative polarizabilities RDFDescriptor 2.905e-27
PaDEL 3D RDF150s Radial distribution function - 150 / weighted by relative I-state RDFDescriptor 6.487e-27
PaDEL 3D RDF150u Radial distribution function - 150 / unweighted RDFDescriptor 1.822e-26
PaDEL 3D RDF150v Radial distribution function - 150 / weighted by relative van der Waals volumes RDFDescriptor 1.337e-27
PaDEL 3D RDF155e Radial distribution function - 155 / weighted by relative Sanderson electronegativities RDFDescriptor 8.294e-71
PaDEL 3D RDF155i Radial distribution function - 155 / weighted by relative first ionization potential RDFDescriptor 1.358e-70
PaDEL 3D RDF155m Radial distribution function - 155 / weighted by relative mass RDFDescriptor 6.556e-73
PaDEL 3D RDF155p Radial distribution function - 155 / weighted by relative polarizabilities RDFDescriptor 1.484e-71
PaDEL 3D RDF155s Radial distribution function - 155 / weighted by relative I-state RDFDescriptor 3.314e-71
PaDEL 3D RDF155u Radial distribution function - 155 / unweighted RDFDescriptor 9.309e-71
PaDEL 3D RDF155v Radial distribution function - 155 / weighted by relative van der Waals volumes RDFDescriptor 6.832e-72
PaDEL 3D RDF15e Radial distribution function - 015 / weighted by relative Sanderson electronegativities RDFDescriptor 17.5388
PaDEL 3D RDF15i Radial distribution function - 015 / weighted by relative first ionization potential RDFDescriptor 18.2544
PaDEL 3D RDF15m Radial distribution function - 015 / weighted by relative mass RDFDescriptor 17.5621
PaDEL 3D RDF15p Radial distribution function - 015 / weighted by relative polarizabilities RDFDescriptor 13.4244
PaDEL 3D RDF15s Radial distribution function - 015 / weighted by relative I-state RDFDescriptor 17.7176
PaDEL 3D RDF15u Radial distribution function - 015 / unweighted RDFDescriptor 16.1519
PaDEL 3D RDF15v Radial distribution function - 015 / weighted by relative van der Waals volumes RDFDescriptor 14.302
PaDEL 3D RDF20e Radial distribution function - 020 / weighted by relative Sanderson electronegativities RDFDescriptor 8.4657
PaDEL 3D RDF20i Radial distribution function - 020 / weighted by relative first ionization potential RDFDescriptor 11.243
PaDEL 3D RDF20m Radial distribution function - 020 / weighted by relative mass RDFDescriptor 0.7506
PaDEL 3D RDF20p Radial distribution function - 020 / weighted by relative polarizabilities RDFDescriptor 2.2779
PaDEL 3D RDF20s Radial distribution function - 020 / weighted by relative I-state RDFDescriptor 6.0035
PaDEL 3D RDF20u Radial distribution function - 020 / unweighted RDFDescriptor 7.8444
PaDEL 3D RDF20v Radial distribution function - 020 / weighted by relative van der Waals volumes RDFDescriptor 1.7428
PaDEL 3D RDF25e Radial distribution function - 025 / weighted by relative Sanderson electronegativities RDFDescriptor 44.8481
PaDEL 3D RDF25i Radial distribution function - 025 / weighted by relative first ionization potential RDFDescriptor 54.4689
PaDEL 3D RDF25m Radial distribution function - 025 / weighted by relative mass RDFDescriptor 28.653
PaDEL 3D RDF25p Radial distribution function - 025 / weighted by relative polarizabilities RDFDescriptor 24.4259
PaDEL 3D RDF25s Radial distribution function - 025 / weighted by relative I-state RDFDescriptor 47.543
PaDEL 3D RDF25u Radial distribution function - 025 / unweighted RDFDescriptor 43.1595
PaDEL 3D RDF25v Radial distribution function - 025 / weighted by relative van der Waals volumes RDFDescriptor 24.6488
PaDEL 3D RDF30e Radial distribution function - 030 / weighted by relative Sanderson electronegativities RDFDescriptor 17.821
PaDEL 3D RDF30i Radial distribution function - 030 / weighted by relative first ionization potential RDFDescriptor 22.9119
PaDEL 3D RDF30m Radial distribution function - 030 / weighted by relative mass RDFDescriptor 6.4278
PaDEL 3D RDF30p Radial distribution function - 030 / weighted by relative polarizabilities RDFDescriptor 6.0274
PaDEL 3D RDF30s Radial distribution function - 030 / weighted by relative I-state RDFDescriptor 20.2256
PaDEL 3D RDF30u Radial distribution function - 030 / unweighted RDFDescriptor 17.0819
PaDEL 3D RDF30v Radial distribution function - 030 / weighted by relative van der Waals volumes RDFDescriptor 5.6502
PaDEL 3D RDF35e Radial distribution function - 035 / weighted by relative Sanderson electronegativities RDFDescriptor 18.619
PaDEL 3D RDF35i Radial distribution function - 035 / weighted by relative first ionization potential RDFDescriptor 21.9379
PaDEL 3D RDF35m Radial distribution function - 035 / weighted by relative mass RDFDescriptor 8.0176
PaDEL 3D RDF35p Radial distribution function - 035 / weighted by relative polarizabilities RDFDescriptor 7.5896
PaDEL 3D RDF35s Radial distribution function - 035 / weighted by relative I-state RDFDescriptor 25.7717
PaDEL 3D RDF35u Radial distribution function - 035 / unweighted RDFDescriptor 17.218
PaDEL 3D RDF35v Radial distribution function - 035 / weighted by relative van der Waals volumes RDFDescriptor 7.3547
PaDEL 3D RDF40e Radial distribution function - 040 / weighted by relative Sanderson electronegativities RDFDescriptor 20.048
PaDEL 3D RDF40i Radial distribution function - 040 / weighted by relative first ionization potential RDFDescriptor 25.9284
PaDEL 3D RDF40m Radial distribution function - 040 / weighted by relative mass RDFDescriptor 5.0404
PaDEL 3D RDF40p Radial distribution function - 040 / weighted by relative polarizabilities RDFDescriptor 6.5019
PaDEL 3D RDF40s Radial distribution function - 040 / weighted by relative I-state RDFDescriptor 25.9299
PaDEL 3D RDF40u Radial distribution function - 040 / unweighted RDFDescriptor 19.3798
PaDEL 3D RDF40v Radial distribution function - 040 / weighted by relative van der Waals volumes RDFDescriptor 5.4303
PaDEL 3D RDF45e Radial distribution function - 045 / weighted by relative Sanderson electronegativities RDFDescriptor 21.7863
PaDEL 3D RDF45i Radial distribution function - 045 / weighted by relative first ionization potential RDFDescriptor 26.6676
PaDEL 3D RDF45m Radial distribution function - 045 / weighted by relative mass RDFDescriptor 8.0568
PaDEL 3D RDF45p Radial distribution function - 045 / weighted by relative polarizabilities RDFDescriptor 10.8186
PaDEL 3D RDF45s Radial distribution function - 045 / weighted by relative I-state RDFDescriptor 19.3404
PaDEL 3D RDF45u Radial distribution function - 045 / unweighted RDFDescriptor 21.6228
PaDEL 3D RDF45v Radial distribution function - 045 / weighted by relative van der Waals volumes RDFDescriptor 9.5356
PaDEL 3D RDF50e Radial distribution function - 050 / weighted by relative Sanderson electronegativities RDFDescriptor 37.1643
PaDEL 3D RDF50i Radial distribution function - 050 / weighted by relative first ionization potential RDFDescriptor 43.1156
PaDEL 3D RDF50m Radial distribution function - 050 / weighted by relative mass RDFDescriptor 20.6807
PaDEL 3D RDF50p Radial distribution function - 050 / weighted by relative polarizabilities RDFDescriptor 18.1732
PaDEL 3D RDF50s Radial distribution function - 050 / weighted by relative I-state RDFDescriptor 55.4021
PaDEL 3D RDF50u Radial distribution function - 050 / unweighted RDFDescriptor 34.7145
PaDEL 3D RDF50v Radial distribution function - 050 / weighted by relative van der Waals volumes RDFDescriptor 17.8605
PaDEL 3D RDF55e Radial distribution function - 055 / weighted by relative Sanderson electronegativities RDFDescriptor 19.0982
PaDEL 3D RDF55i Radial distribution function - 055 / weighted by relative first ionization potential RDFDescriptor 23.8547
PaDEL 3D RDF55m Radial distribution function - 055 / weighted by relative mass RDFDescriptor 8.0904
PaDEL 3D RDF55p Radial distribution function - 055 / weighted by relative polarizabilities RDFDescriptor 8.7575
PaDEL 3D RDF55s Radial distribution function - 055 / weighted by relative I-state RDFDescriptor 19.8084
PaDEL 3D RDF55u Radial distribution function - 055 / unweighted RDFDescriptor 18.6234
PaDEL 3D RDF55v Radial distribution function - 055 / weighted by relative van der Waals volumes RDFDescriptor 7.9977
PaDEL 3D RDF60e Radial distribution function - 060 / weighted by relative Sanderson electronegativities RDFDescriptor 30.804
PaDEL 3D RDF60i Radial distribution function - 060 / weighted by relative first ionization potential RDFDescriptor 38.1982
PaDEL 3D RDF60m Radial distribution function - 060 / weighted by relative mass RDFDescriptor 10.6174
PaDEL 3D RDF60p Radial distribution function - 060 / weighted by relative polarizabilities RDFDescriptor 10.8177
PaDEL 3D RDF60s Radial distribution function - 060 / weighted by relative I-state RDFDescriptor 40.235
PaDEL 3D RDF60u Radial distribution function - 060 / unweighted RDFDescriptor 28.8432
PaDEL 3D RDF60v Radial distribution function - 060 / weighted by relative van der Waals volumes RDFDescriptor 9.9787
PaDEL 3D RDF65e Radial distribution function - 065 / weighted by relative Sanderson electronegativities RDFDescriptor 34.8746
PaDEL 3D RDF65i Radial distribution function - 065 / weighted by relative first ionization potential RDFDescriptor 41.8223
PaDEL 3D RDF65m Radial distribution function - 065 / weighted by relative mass RDFDescriptor 16.4058
PaDEL 3D RDF65p Radial distribution function - 065 / weighted by relative polarizabilities RDFDescriptor 16.288
PaDEL 3D RDF65s Radial distribution function - 065 / weighted by relative I-state RDFDescriptor 39.0511
PaDEL 3D RDF65u Radial distribution function - 065 / unweighted RDFDescriptor 33.1042
PaDEL 3D RDF65v Radial distribution function - 065 / weighted by relative van der Waals volumes RDFDescriptor 15.6026
PaDEL 3D RDF70e Radial distribution function - 070 / weighted by relative Sanderson electronegativities RDFDescriptor 23.0287
PaDEL 3D RDF70i Radial distribution function - 070 / weighted by relative first ionization potential RDFDescriptor 29.6861
PaDEL 3D RDF70m Radial distribution function - 070 / weighted by relative mass RDFDescriptor 7.1375
PaDEL 3D RDF70p Radial distribution function - 070 / weighted by relative polarizabilities RDFDescriptor 7.8841
PaDEL 3D RDF70s Radial distribution function - 070 / weighted by relative I-state RDFDescriptor 25.3947
PaDEL 3D RDF70u Radial distribution function - 070 / unweighted RDFDescriptor 22.4233
PaDEL 3D RDF70v Radial distribution function - 070 / weighted by relative van der Waals volumes RDFDescriptor 6.9001
PaDEL 3D RDF75e Radial distribution function - 075 / weighted by relative Sanderson electronegativities RDFDescriptor 15.9813
PaDEL 3D RDF75i Radial distribution function - 075 / weighted by relative first ionization potential RDFDescriptor 19.737
PaDEL 3D RDF75m Radial distribution function - 075 / weighted by relative mass RDFDescriptor 7.6624
PaDEL 3D RDF75p Radial distribution function - 075 / weighted by relative polarizabilities RDFDescriptor 5.0199
PaDEL 3D RDF75s Radial distribution function - 075 / weighted by relative I-state RDFDescriptor 34.9185
PaDEL 3D RDF75u Radial distribution function - 075 / unweighted RDFDescriptor 13.9368
PaDEL 3D RDF75v Radial distribution function - 075 / weighted by relative van der Waals volumes RDFDescriptor 5.1503
PaDEL 3D RDF80e Radial distribution function - 080 / weighted by relative Sanderson electronegativities RDFDescriptor 14.7718
PaDEL 3D RDF80i Radial distribution function - 080 / weighted by relative first ionization potential RDFDescriptor 19.677
PaDEL 3D RDF80m Radial distribution function - 080 / weighted by relative mass RDFDescriptor 3.5729
PaDEL 3D RDF80p Radial distribution function - 080 / weighted by relative polarizabilities RDFDescriptor 6.1013
PaDEL 3D RDF80s Radial distribution function - 080 / weighted by relative I-state RDFDescriptor 10.4601
PaDEL 3D RDF80u Radial distribution function - 080 / unweighted RDFDescriptor 15.3211
PaDEL 3D RDF80v Radial distribution function - 080 / weighted by relative van der Waals volumes RDFDescriptor 4.8961
PaDEL 3D RDF85e Radial distribution function - 085 / weighted by relative Sanderson electronegativities RDFDescriptor 16.6728
PaDEL 3D RDF85i Radial distribution function - 085 / weighted by relative first ionization potential RDFDescriptor 20.1897
PaDEL 3D RDF85m Radial distribution function - 085 / weighted by relative mass RDFDescriptor 7.5723
PaDEL 3D RDF85p Radial distribution function - 085 / weighted by relative polarizabilities RDFDescriptor 6.7523
PaDEL 3D RDF85s Radial distribution function - 085 / weighted by relative I-state RDFDescriptor 34.7852
PaDEL 3D RDF85u Radial distribution function - 085 / unweighted RDFDescriptor 15.3435
PaDEL 3D RDF85v Radial distribution function - 085 / weighted by relative van der Waals volumes RDFDescriptor 6.325
PaDEL 3D RDF90e Radial distribution function - 090 / weighted by relative Sanderson electronegativities RDFDescriptor 11.1064
PaDEL 3D RDF90i Radial distribution function - 090 / weighted by relative first ionization potential RDFDescriptor 14.7194
PaDEL 3D RDF90m Radial distribution function - 090 / weighted by relative mass RDFDescriptor 1.6235
PaDEL 3D RDF90p Radial distribution function - 090 / weighted by relative polarizabilities RDFDescriptor 3.6469
PaDEL 3D RDF90s Radial distribution function - 090 / weighted by relative I-state RDFDescriptor 9.604
PaDEL 3D RDF90u Radial distribution function - 090 / unweighted RDFDescriptor 11.2584
PaDEL 3D RDF90v Radial distribution function - 090 / weighted by relative van der Waals volumes RDFDescriptor 2.7263
PaDEL 3D RDF95e Radial distribution function - 095 / weighted by relative Sanderson electronegativities RDFDescriptor 7.9731
PaDEL 3D RDF95i Radial distribution function - 095 / weighted by relative first ionization potential RDFDescriptor 10.5255
PaDEL 3D RDF95m Radial distribution function - 095 / weighted by relative mass RDFDescriptor 1.4928
PaDEL 3D RDF95p Radial distribution function - 095 / weighted by relative polarizabilities RDFDescriptor 2.2594
PaDEL 3D RDF95s Radial distribution function - 095 / weighted by relative I-state RDFDescriptor 8.2364
PaDEL 3D RDF95u Radial distribution function - 095 / unweighted RDFDescriptor 7.6481
PaDEL 3D RDF95v Radial distribution function - 095 / weighted by relative van der Waals volumes RDFDescriptor 1.869
PaDEL 3D RHSA THSA / total molecular surface area CPSADescriptor 0.667
PaDEL 3D RNCG Relative negative charge -- most negative charge / total negative charge CPSADescriptor 0.1477
PaDEL 3D RNCS Relative negative charge surface area -- most negative surface area * RNCG CPSADescriptor 0.4249
PaDEL 3D RPCG Relative positive charge -- most positive charge / total positive charge CPSADescriptor 0.1282
PaDEL 3D RPCS Relative positive charge surface area -- most positive surface area * RPCG CPSADescriptor 4.1048
PaDEL 3D RPSA TPSA / total molecular surface area CPSADescriptor 0.333
PaDEL 3D TDB10e 3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 69.9714
PaDEL 3D TDB10i 3D topological distance based autocorrelation - lag 10 / weighted by first ionization potential Autocorrelation3DDescriptor 1506.8392
PaDEL 3D TDB10m 3D topological distance based autocorrelation - lag 10 / weighted by mass Autocorrelation3DDescriptor 344.7781
PaDEL 3D TDB10p 3D topological distance based autocorrelation - lag 10 / weighted by polarizabilities Autocorrelation3DDescriptor 8.351
PaDEL 3D TDB10r 3D topological distance based autocorrelation - lag 10 / weighted by covalent radius Autocorrelation3DDescriptor 2.1731
PaDEL 3D TDB10s 3D topological distance based autocorrelation - lag 10 / weighted by I-state Autocorrelation3DDescriptor 30.1586
PaDEL 3D TDB10u 3D topological distance based autocorrelation - lag 10 / unweighted Autocorrelation3DDescriptor 8.9653
PaDEL 3D TDB10v 3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1104.9009
PaDEL 3D TDB1e 3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 10.3124
PaDEL 3D TDB1i 3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential Autocorrelation3DDescriptor 190.6594
PaDEL 3D TDB1m 3D topological distance based autocorrelation - lag 1 / weighted by mass Autocorrelation3DDescriptor 141.9227
PaDEL 3D TDB1p 3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities Autocorrelation3DDescriptor 2.3314
PaDEL 3D TDB1r 3D topological distance based autocorrelation - lag 1 / weighted by covalent radius Autocorrelation3DDescriptor 0.5571
PaDEL 3D TDB1s 3D topological distance based autocorrelation - lag 1 / weighted by I-state Autocorrelation3DDescriptor 4.3806
PaDEL 3D TDB1u 3D topological distance based autocorrelation - lag 1 / unweighted Autocorrelation3DDescriptor 1.286
PaDEL 3D TDB1v 3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes Autocorrelation3DDescriptor 359.1186
PaDEL 3D TDB2e 3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 17.9565
PaDEL 3D TDB2i 3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential Autocorrelation3DDescriptor 353.8301
PaDEL 3D TDB2m 3D topological distance based autocorrelation - lag 2 / weighted by mass Autocorrelation3DDescriptor 207.8378
PaDEL 3D TDB2p 3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities Autocorrelation3DDescriptor 3.4975
PaDEL 3D TDB2r 3D topological distance based autocorrelation - lag 2 / weighted by covalent radius Autocorrelation3DDescriptor 0.8536
PaDEL 3D TDB2s 3D topological distance based autocorrelation - lag 2 / weighted by I-state Autocorrelation3DDescriptor 7.9647
PaDEL 3D TDB2u 3D topological distance based autocorrelation - lag 2 / unweighted Autocorrelation3DDescriptor 2.2335
PaDEL 3D TDB2v 3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes Autocorrelation3DDescriptor 532.1671
PaDEL 3D TDB3e 3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 24.6263
PaDEL 3D TDB3i 3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential Autocorrelation3DDescriptor 490.0954
PaDEL 3D TDB3m 3D topological distance based autocorrelation - lag 3 / weighted by mass Autocorrelation3DDescriptor 255.8307
PaDEL 3D TDB3p 3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities Autocorrelation3DDescriptor 4.5691
PaDEL 3D TDB3r 3D topological distance based autocorrelation - lag 3 / weighted by covalent radius Autocorrelation3DDescriptor 1.1091
PaDEL 3D TDB3s 3D topological distance based autocorrelation - lag 3 / weighted by I-state Autocorrelation3DDescriptor 10.6198
PaDEL 3D TDB3u 3D topological distance based autocorrelation - lag 3 / unweighted Autocorrelation3DDescriptor 3.0901
PaDEL 3D TDB3v 3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes Autocorrelation3DDescriptor 677.2608
PaDEL 3D TDB4e 3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 31.0491
PaDEL 3D TDB4i 3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential Autocorrelation3DDescriptor 624.8556
PaDEL 3D TDB4m 3D topological distance based autocorrelation - lag 4 / weighted by mass Autocorrelation3DDescriptor 293.9292
PaDEL 3D TDB4p 3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities Autocorrelation3DDescriptor 5.2599
PaDEL 3D TDB4r 3D topological distance based autocorrelation - lag 4 / weighted by covalent radius Autocorrelation3DDescriptor 1.284
PaDEL 3D TDB4s 3D topological distance based autocorrelation - lag 4 / weighted by I-state Autocorrelation3DDescriptor 15.3084
PaDEL 3D TDB4u 3D topological distance based autocorrelation - lag 4 / unweighted Autocorrelation3DDescriptor 3.9207
PaDEL 3D TDB4v 3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes Autocorrelation3DDescriptor 763.171
PaDEL 3D TDB5e 3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 38.9933
PaDEL 3D TDB5i 3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential Autocorrelation3DDescriptor 796.2907
PaDEL 3D TDB5m 3D topological distance based autocorrelation - lag 5 / weighted by mass Autocorrelation3DDescriptor 355.2862
PaDEL 3D TDB5p 3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities Autocorrelation3DDescriptor 6.209
PaDEL 3D TDB5r 3D topological distance based autocorrelation - lag 5 / weighted by covalent radius Autocorrelation3DDescriptor 1.5546
PaDEL 3D TDB5s 3D topological distance based autocorrelation - lag 5 / weighted by I-state Autocorrelation3DDescriptor 19.0625
PaDEL 3D TDB5u 3D topological distance based autocorrelation - lag 5 / unweighted Autocorrelation3DDescriptor 4.8788
PaDEL 3D TDB5v 3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes Autocorrelation3DDescriptor 911.9704
PaDEL 3D TDB6e 3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 48.19
PaDEL 3D TDB6i 3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential Autocorrelation3DDescriptor 963.0692
PaDEL 3D TDB6m 3D topological distance based autocorrelation - lag 6 / weighted by mass Autocorrelation3DDescriptor 409.3872
PaDEL 3D TDB6p 3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities Autocorrelation3DDescriptor 7.3903
PaDEL 3D TDB6r 3D topological distance based autocorrelation - lag 6 / weighted by covalent radius Autocorrelation3DDescriptor 1.905
PaDEL 3D TDB6s 3D topological distance based autocorrelation - lag 6 / weighted by I-state Autocorrelation3DDescriptor 23.8494
PaDEL 3D TDB6u 3D topological distance based autocorrelation - lag 6 / unweighted Autocorrelation3DDescriptor 5.8922
PaDEL 3D TDB6v 3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1085.9364
PaDEL 3D TDB7e 3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 54.4174
PaDEL 3D TDB7i 3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential Autocorrelation3DDescriptor 1126.8322
PaDEL 3D TDB7m 3D topological distance based autocorrelation - lag 7 / weighted by mass Autocorrelation3DDescriptor 374.8983
PaDEL 3D TDB7p 3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities Autocorrelation3DDescriptor 7.3156
PaDEL 3D TDB7r 3D topological distance based autocorrelation - lag 7 / weighted by covalent radius Autocorrelation3DDescriptor 1.8867
PaDEL 3D TDB7s 3D topological distance based autocorrelation - lag 7 / weighted by I-state Autocorrelation3DDescriptor 31.3208
PaDEL 3D TDB7u 3D topological distance based autocorrelation - lag 7 / unweighted Autocorrelation3DDescriptor 6.7015
PaDEL 3D TDB7v 3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1024.7531
PaDEL 3D TDB8e 3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 57.7137
PaDEL 3D TDB8i 3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential Autocorrelation3DDescriptor 1248.6481
PaDEL 3D TDB8m 3D topological distance based autocorrelation - lag 8 / weighted by mass Autocorrelation3DDescriptor 301.3309
PaDEL 3D TDB8p 3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities Autocorrelation3DDescriptor 7.8236
PaDEL 3D TDB8r 3D topological distance based autocorrelation - lag 8 / weighted by covalent radius Autocorrelation3DDescriptor 1.9287
PaDEL 3D TDB8s 3D topological distance based autocorrelation - lag 8 / weighted by I-state Autocorrelation3DDescriptor 22.2732
PaDEL 3D TDB8u 3D topological distance based autocorrelation - lag 8 / unweighted Autocorrelation3DDescriptor 7.4055
PaDEL 3D TDB8v 3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1020.0877
PaDEL 3D TDB9e 3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 62.162
PaDEL 3D TDB9i 3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential Autocorrelation3DDescriptor 1370.6529
PaDEL 3D TDB9m 3D topological distance based autocorrelation - lag 9 / weighted by mass Autocorrelation3DDescriptor 326.4125
PaDEL 3D TDB9p 3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities Autocorrelation3DDescriptor 8.3057
PaDEL 3D TDB9r 3D topological distance based autocorrelation - lag 9 / weighted by covalent radius Autocorrelation3DDescriptor 2.0469
PaDEL 3D TDB9s 3D topological distance based autocorrelation - lag 9 / weighted by I-state Autocorrelation3DDescriptor 22.3188
PaDEL 3D TDB9u 3D topological distance based autocorrelation - lag 9 / unweighted Autocorrelation3DDescriptor 8.1791
PaDEL 3D TDB9v 3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1072.551
PaDEL 3D THSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSADescriptor 453.2714
PaDEL 3D TPSA Topological polar surface area Molecular property descriptor 226.2944
PaDEL 3D TPSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSADescriptor 226.2944
PaDEL 3D Te T total size index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 18.3866
PaDEL 3D Ti T total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 18.5805
PaDEL 3D Tm T total size index / weighted by relative mass PaDEL WHIM Descriptor 16.3122
PaDEL 3D Tp T total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 16.4082
PaDEL 3D Ts T total size index / weighted by relative I-state PaDEL WHIM Descriptor 18.5822
PaDEL 3D Tu T total size index / unweighted PaDEL WHIM Descriptor 18.2865
PaDEL 3D Tv T total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 16.2479
PaDEL 3D Ve V total size index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 123.9262
PaDEL 3D Vi V total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 132.3905
PaDEL 3D Vm V total size index / weighted by relative mass PaDEL WHIM Descriptor 73.2041
PaDEL 3D Vp V total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 90.9989
PaDEL 3D Vs V total size index / weighted by relative I-state PaDEL WHIM Descriptor 126.986
PaDEL 3D Vu V total size index / unweighted PaDEL WHIM Descriptor 125.8022
PaDEL 3D Vv V total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 83.4716
PaDEL 3D WNSA-1 PNSA-1 * total molecular surface area /1000 CPSADescriptor 115.8659
PaDEL 3D WNSA-2 PNSA-2 * total molecular surface area / 1000 CPSADescriptor -267.0105
PaDEL 3D WNSA-3 PNSA-3 * total molecular surface area / 1000 CPSADescriptor -26.3724
PaDEL 3D WPSA-1 PPSA-1 * total molecular surface area / 1000 CPSADescriptor 345.9437
PaDEL 3D WPSA-2 PPSA-2 * total molecular surface area /1000 CPSADescriptor 797.2199
PaDEL 3D WPSA-3 PPSA-3 * total molecular surface area / 1000 CPSADescriptor 28.358
PaDEL 3D geomDiameter Geometrical diameter (maximum geometric eccentricity) PaDEL Petitjean Shape Index Descriptor 14.2301
PaDEL 3D geomRadius Geometrical radius (minimum geometric eccentricity) PaDEL Petitjean Shape Index Descriptor 7.328
PaDEL 3D geomShape Petitjean geometric shape index PaDEL Petitjean Shape Index Descriptor 0.9419
RDKit 2D Asphericity Molecular asphericity Geometrical descriptor 0.4885
RDKit 2D BalabanJ Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982). Topological descriptor 2.0041
RDKit 2D BertzCT A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981). Topological descriptor 928.8903
RDKit 2D CalcNumBridgeheadAtoms Number of bridgehead atoms Topological descriptor 0
RDKit 2D CalcNumSpiroAtoms Number of spiro atoms Topological descriptor 0
RDKit 2D Chi0 From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 18.5851
RDKit 2D Chi0n Similar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). Connectivity descriptor 14.6591
RDKit 2D Chi0v From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 14.6591
RDKit 2D Chi1 From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 12.3799
RDKit 2D Chi1n Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991). Connectivity descriptor 8.591
RDKit 2D Chi1v From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 8.591
RDKit 2D Chi2n Similar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). Connectivity descriptor 6.967
RDKit 2D Chi2v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 6.967
RDKit 2D Chi3n Similar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). Connectivity descriptor 5.1918
RDKit 2D Chi3v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 5.1918
RDKit 2D Chi4n Similar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991). Connectivity descriptor 3.6888
RDKit 2D Chi4v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 3.6888
RDKit 2D EState_VSA1 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 17.2153
RDKit 2D EState_VSA10 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 19.086
RDKit 2D EState_VSA11 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 0
RDKit 2D EState_VSA2 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 23.5984
RDKit 2D EState_VSA3 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 30.0431
RDKit 2D EState_VSA4 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 19.1559
RDKit 2D EState_VSA5 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 6.1968
RDKit 2D EState_VSA6 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 4.5671
RDKit 2D EState_VSA7 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 18.8713
RDKit 2D EState_VSA8 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 4.8999
RDKit 2D EState_VSA9 MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper). MOE-type descriptor 4.7369
RDKit 2D Eccentricity Molecular eccentricity Geometrical descriptor 0.9765
RDKit 2D ExactMolWt The molecule's exact molecular weight. Molecular property descriptor 361.1438
RDKit 2D FpDensityMorgan1 Morgan fingerprint density Topological descriptor 1.3077
RDKit 2D FpDensityMorgan2 Morgan fingerprint density Topological descriptor 2
RDKit 2D FpDensityMorgan3 Morgan fingerprint density Topological descriptor 2.6538
RDKit 2D FractionCSP3 The fraction of C atoms that are SP3 hybridized. Constitutional descriptor 0.4444
RDKit 2D HallKierAlpha The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991). Topological descriptor -2.61
RDKit 2D HeavyAtomCount Number of heavy atoms of a molecule. Constitutional descriptor 26
RDKit 2D HeavyAtomMolWt The average molecular weight of the molecule ignoring hydrogens Constitutional descriptor 341.213
RDKit 2D InertialShapeFactor Inertial shape factor Geometrical descriptor 0.0007
RDKit 2D Ipc the information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule. Topological descriptor 2.6008
RDKit 2D Ipc the information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule. Topological descriptor 825393.7398
RDKit 2D Kappa1 Hall-Kier Kappa1 value Topological descriptor 16.8368
RDKit 2D Kappa2 Hall-Kier Kappa2 value Topological descriptor 5.9798
RDKit 2D Kappa3 Hall-Kier Kappa2 value Topological descriptor 2.4385
RDKit 2D LabuteASA Labute's Approximate Surface Area (ASA from MOE) MOE-type descriptor 148.7315
RDKit 2D MaxAbsEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 14.9837
RDKit 2D MaxAbsPartialCharge Returns molecular charge descriptors Topological descriptor 0.4869
RDKit 2D MaxEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 14.9837
RDKit 2D MaxPartialCharge Returns molecular charge descriptors Topological descriptor 0.3407
RDKit 2D MinAbsEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 0.0434
RDKit 2D MinAbsPartialCharge Returns molecular charge descriptors Topological descriptor 0.3407
RDKit 2D MinEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor -1.3153
RDKit 2D MinPartialCharge Returns molecular charge descriptors Topological descriptor -0.4869
RDKit 2D MolLogP Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999) Molecular property descriptor 1.544
RDKit 2D MolMR Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999) Molecular property descriptor 95.0413
RDKit 2D MolWt The average molecular weight of the molecule Molecular property descriptor 361.373
RDKit 2D NHOHCount Number of NHs or OHs Constitutional descriptor 1
RDKit 2D NOCount Number of Nitrogens and Oxygens Constitutional descriptor 7
RDKit 2D NPR1 Normalized principal moments ratio 1 Geometrical descriptor 0.2156
RDKit 2D NPR2 Normalized principal moments ratio 2 Geometrical descriptor 0.8251
RDKit 2D NumAliphaticCarbocycles The number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule Constitutional descriptor 0
RDKit 2D NumAliphaticHeterocycles The number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule Constitutional descriptor 2
RDKit 2D NumAliphaticRings The number of aliphatic (containing at least one non-aromatic bond) rings for a molecule Constitutional descriptor 2
RDKit 2D NumAromaticCarbocycles The number of aromatic carbocycles for a molecule Constitutional descriptor 1
RDKit 2D NumAromaticHeterocycles The number of aromatic heterocycles for a molecule Constitutional descriptor 1
RDKit 2D NumAromaticRings The number of aromatic rings for a molecule Constitutional descriptor 2
RDKit 2D NumHAcceptors Number of Hydrogen Bond Acceptors Constitutional descriptor 6
RDKit 2D NumHDonors Number of Hydrogen Bond Donors Constitutional descriptor 1
RDKit 2D NumHeteroatoms Number of Heteroatoms Constitutional descriptor 8
RDKit 2D NumRadicalElectrons The number of radical electrons the molecule has (says nothing about spin state) Constitutional descriptor 0
RDKit 2D NumRotatableBonds Number of Rotatable Bonds Constitutional descriptor 2
RDKit 2D NumSaturatedCarbocycles The number of saturated carbocycles for a molecule Constitutional descriptor 0
RDKit 2D NumSaturatedHeterocycles The number of saturated heterocycles for a molecule Constitutional descriptor 1
RDKit 2D NumSaturatedRings The number of saturated rings for a molecule Constitutional descriptor 1
RDKit 2D NumValenceElectrons The number of valence electrons the molecule has Constitutional descriptor 138
RDKit 2D PBF Plane of Best Fit Geometrical descriptor 0.6453
RDKit 2D PEOE_VSA1 MOE Charge VSA Descriptor 1 MOE-type descriptor 24.2103
RDKit 2D PEOE_VSA10 MOE Charge VSA Descriptor 10 MOE-type descriptor 17.8577
RDKit 2D PEOE_VSA11 MOE Charge VSA Descriptor 11 MOE-type descriptor 11.5667
RDKit 2D PEOE_VSA12 MOE Charge VSA Descriptor 12 MOE-type descriptor 5.4288
RDKit 2D PEOE_VSA13 MOE Charge VSA Descriptor 13 MOE-type descriptor 0
RDKit 2D PEOE_VSA14 MOE Charge VSA Descriptor 14 MOE-type descriptor 5.9693
RDKit 2D PEOE_VSA2 MOE Charge VSA Descriptor 2 MOE-type descriptor 4.7945
RDKit 2D PEOE_VSA3 MOE Charge VSA Descriptor 3 MOE-type descriptor 9.185
RDKit 2D PEOE_VSA4 MOE Charge VSA Descriptor 4 MOE-type descriptor 0
RDKit 2D PEOE_VSA5 MOE Charge VSA Descriptor 5 MOE-type descriptor 0
RDKit 2D PEOE_VSA6 MOE Charge VSA Descriptor 6 MOE-type descriptor 0
RDKit 2D PEOE_VSA7 MOE Charge VSA Descriptor 7 MOE-type descriptor 20.0378
RDKit 2D PEOE_VSA8 MOE Charge VSA Descriptor 8 MOE-type descriptor 32.3759
RDKit 2D PEOE_VSA9 MOE Charge VSA Descriptor 9 MOE-type descriptor 16.9448
RDKit 2D PMI1 First Principal moment of Inertia Geometrical descriptor 1183.0319
RDKit 2D PMI2 Second Principal moment of Inertia Geometrical descriptor 4526.8242
RDKit 2D PMI3 Third Principal moment of Inertia Geometrical descriptor 5486.332
RDKit 2D RadiusOfGyration Radius of gyration Geometrical descriptor 3.9359
RDKit 2D RingCount The number of rings for a molecule Constitutional descriptor 4
RDKit 2D SMR_VSA1 MOE MR VSA Descriptor 1 MOE-type descriptor 19.0283
RDKit 2D SMR_VSA10 MOE MR VSA Descriptor 10 MOE-type descriptor 22.5596
RDKit 2D SMR_VSA2 MOE MR VSA Descriptor 2 MOE-type descriptor 0
RDKit 2D SMR_VSA3 MOE MR VSA Descriptor 3 MOE-type descriptor 9.467
RDKit 2D SMR_VSA4 MOE MR VSA Descriptor 4 MOE-type descriptor 0
RDKit 2D SMR_VSA5 MOE MR VSA Descriptor 5 MOE-type descriptor 12.9656
RDKit 2D SMR_VSA6 MOE MR VSA Descriptor 6 MOE-type descriptor 44.7335
RDKit 2D SMR_VSA7 MOE MR VSA Descriptor 7 MOE-type descriptor 33.8672
RDKit 2D SMR_VSA8 MOE MR VSA Descriptor 8 MOE-type descriptor 0
RDKit 2D SMR_VSA9 MOE MR VSA Descriptor 9 MOE-type descriptor 5.7495
RDKit 2D SlogP_VSA1 MOE logP VSA Descriptor 1 MOE-type descriptor 15.0656
RDKit 2D SlogP_VSA10 MOE logP VSA Descriptor 10 MOE-type descriptor 10.0778
RDKit 2D SlogP_VSA11 MOE logP VSA Descriptor 11 MOE-type descriptor 5.7495
RDKit 2D SlogP_VSA12 MOE logP VSA Descriptor 12 MOE-type descriptor 0
RDKit 2D SlogP_VSA2 MOE logP VSA Descriptor 2 MOE-type descriptor 60.3764
RDKit 2D SlogP_VSA3 MOE logP VSA Descriptor 3 MOE-type descriptor 0
RDKit 2D SlogP_VSA4 MOE logP VSA Descriptor 4 MOE-type descriptor 5.8172
RDKit 2D SlogP_VSA5 MOE logP VSA Descriptor 5 MOE-type descriptor 23.3236
RDKit 2D SlogP_VSA6 MOE logP VSA Descriptor 6 MOE-type descriptor 17.0577
RDKit 2D SlogP_VSA7 MOE logP VSA Descriptor 7 MOE-type descriptor 0
RDKit 2D SlogP_VSA8 MOE logP VSA Descriptor 8 MOE-type descriptor 10.9029
RDKit 2D SlogP_VSA9 MOE logP VSA Descriptor 9 MOE-type descriptor 0
RDKit 2D SpherocityIndex Molecular spherocity Index Geometrical descriptor 0.1335
RDKit 2D TPSA Topological polar surface area Molecular property descriptor 75.01
RDKit 2D TPSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSADescriptor 75.01
RDKit 2D VSA_EState1 VSA EState Descriptor 1 MOE-type descriptor 22.5567
RDKit 2D VSA_EState10 VSA EState Descriptor 10 MOE-type descriptor 0
RDKit 2D VSA_EState2 VSA EState Descriptor 2 MOE-type descriptor 28.0854
RDKit 2D VSA_EState3 VSA EState Descriptor 3 MOE-type descriptor 9.3634
RDKit 2D VSA_EState4 VSA EState Descriptor 4 MOE-type descriptor -0.2238
RDKit 2D VSA_EState5 VSA EState Descriptor 5 MOE-type descriptor -1.5427
RDKit 2D VSA_EState6 VSA EState Descriptor 6 MOE-type descriptor 0.9941
RDKit 2D VSA_EState7 VSA EState Descriptor 7 MOE-type descriptor 1.3426
RDKit 2D VSA_EState8 VSA EState Descriptor 8 MOE-type descriptor 5.0757
RDKit 2D VSA_EState9 VSA EState Descriptor 9 MOE-type descriptor 2.0153
RDKit 2D fr_Al_COO Number of aliphatic carboxylic acids Constitutional descriptor 0
RDKit 2D fr_Al_OH Number of aliphatic hydroxyl groups Constitutional descriptor 0
RDKit 2D fr_Al_OH_noTert Number of aliphatic hydroxyl groups excluding tert-OH Constitutional descriptor 0
RDKit 2D fr_ArN Number of N functional groups attached to aromatics Constitutional descriptor 0
RDKit 2D fr_Ar_COO Number of Aromatic carboxylic acide Constitutional descriptor 1
RDKit 2D fr_Ar_N Number of aromatic nitrogens Constitutional descriptor 1
RDKit 2D fr_Ar_NH Number of aromatic amines Constitutional descriptor 0
RDKit 2D fr_Ar_OH Number of aromatic hydroxyl groups Constitutional descriptor 0
RDKit 2D fr_COO Number of carboxylic acids Constitutional descriptor 1
RDKit 2D fr_COO2 Number of carboxylic acids Constitutional descriptor 1
RDKit 2D fr_C_O Number of carbonyl O Constitutional descriptor 1
RDKit 2D fr_C_O_noCOO Number of carbonyl O, excluding COOH Constitutional descriptor 0
RDKit 2D fr_C_S Number of thiocarbonyl Constitutional descriptor 0
RDKit 2D fr_HOCCN Number of C(OH)CCN-Ctert-alkyl or C(OH)CCNcyclic Constitutional descriptor 0
RDKit 2D fr_Imine Number of Imines Constitutional descriptor 0
RDKit 2D fr_NH0 Number of Tertiary amines Constitutional descriptor 3
RDKit 2D fr_NH1 Number of Secondary amines Constitutional descriptor 0
RDKit 2D fr_NH2 Number of Primary amines Constitutional descriptor 0
RDKit 2D fr_N_O Number of hydroxylamine groups Constitutional descriptor 0
RDKit 2D fr_Ndealkylation1 Number of XCCNR groups Constitutional descriptor 1
RDKit 2D fr_Ndealkylation2 Number of tert-alicyclic amines (no heteroatoms, not quinine-like bridged N) Constitutional descriptor 0
RDKit 2D fr_Nhpyrrole Number of H-pyrrole nitrogens Constitutional descriptor 0
RDKit 2D fr_SH Number of thiol groups Constitutional descriptor 0
RDKit 2D fr_aldehyde Number of aldehydes Constitutional descriptor 0
RDKit 2D fr_alkyl_carbamate Number of alkyl carbamates (subject to hydrolysis) Constitutional descriptor 0
RDKit 2D fr_alkyl_halide Number of alkyl halides Constitutional descriptor 0
RDKit 2D fr_allylic_oxid Number of allylic oxidation sites excluding steroid dienone Constitutional descriptor 0
RDKit 2D fr_amide Number of amides Constitutional descriptor 0
RDKit 2D fr_amidine Number of amidine groups Constitutional descriptor 0
RDKit 2D fr_aniline Number of anilines Constitutional descriptor 1
RDKit 2D fr_aryl_methyl Number of aryl methyl sites for hydroxylation Constitutional descriptor 0
RDKit 2D fr_azide Number of azide groups Constitutional descriptor 0
RDKit 2D fr_azo Number of azo groups Constitutional descriptor 0
RDKit 2D fr_barbitur Number of barbiturate groups Constitutional descriptor 0
RDKit 2D fr_benzene Number of benzene rings Constitutional descriptor 1
RDKit 2D fr_benzodiazepine Number of benzodiazepines with no additional fused rings Constitutional descriptor 0
RDKit 2D fr_bicyclic Bicyclic Constitutional descriptor 0
RDKit 2D fr_diazo Number of diazo groups Constitutional descriptor 0
RDKit 2D fr_dihydropyridine Number of dihydropyridines Constitutional descriptor 0
RDKit 2D fr_epoxide Number of epoxide rings Constitutional descriptor 0
RDKit 2D fr_ester Number of esters Constitutional descriptor 0
RDKit 2D fr_ether Number of ether oxygens Constitutional descriptor 1
RDKit 2D fr_furan Number of furan rings Constitutional descriptor 0
RDKit 2D fr_guanido Number of guanidine groups Constitutional descriptor 0
RDKit 2D fr_halogen Number of halogens Constitutional descriptor 1
RDKit 2D fr_hdrzine Number of hydrazine groups Constitutional descriptor 0
RDKit 2D fr_hdrzone Number of hydrazone groups Constitutional descriptor 0
RDKit 2D fr_imidazole Number of imidazole rings Constitutional descriptor 0
RDKit 2D fr_imide Number of imide groups Constitutional descriptor 0
RDKit 2D fr_isocyan Number of isocyanates Constitutional descriptor 0
RDKit 2D fr_isothiocyan Number of isothiocyanates Constitutional descriptor 0
RDKit 2D fr_ketone Number of ketones Constitutional descriptor 0
RDKit 2D fr_ketone_Topliss Number of ketones excluding diaryl, a,b-unsat. Constitutional descriptor 0
RDKit 2D fr_lactam Number of beta lactams Constitutional descriptor 0
RDKit 2D fr_lactone Number of cyclic esters (lactones) Constitutional descriptor 0
RDKit 2D fr_methoxy Number of methoxy groups -OCH3 Constitutional descriptor 0
RDKit 2D fr_morpholine Number of morpholine rings Constitutional descriptor 0
RDKit 2D fr_nitrile Number of nitriles Constitutional descriptor 0
RDKit 2D fr_nitro Number of nitro groups Constitutional descriptor 0
RDKit 2D fr_nitro_arom Number of nitro benzene ring substituents Constitutional descriptor 0
RDKit 2D fr_nitro_arom_nonortho Number of non-ortho nitro benzene ring substituents Constitutional descriptor 0
RDKit 2D fr_nitroso Number of nitroso groups, excluding NO2 Constitutional descriptor 0
RDKit 2D fr_oxazole Number of oxazole rings Constitutional descriptor 0
RDKit 2D fr_oxime Number of oxime groups Constitutional descriptor 0
RDKit 2D fr_para_hydroxylation Number of para-hydroxylation sites Constitutional descriptor 0
RDKit 2D fr_phenol Number of phenols Constitutional descriptor 0
RDKit 2D fr_phenol_noOrthoHbond Number of phenolic OH excluding ortho intramolecular Hbond substituents Constitutional descriptor 0
RDKit 2D fr_phos_acid Number of phosphoric acid groups Constitutional descriptor 0
RDKit 2D fr_phos_ester Number of phosphoric ester groups Constitutional descriptor 0
RDKit 2D fr_piperdine Number of piperdine rings Constitutional descriptor 0
RDKit 2D fr_piperzine Number of piperzine rings Constitutional descriptor 1
RDKit 2D fr_priamide Number of primary amides Constitutional descriptor 0
RDKit 2D fr_prisulfonamd Number of primary sulfonamides Constitutional descriptor 0
RDKit 2D fr_pyridine Number of pyridine rings Constitutional descriptor 1
RDKit 2D fr_quatN Number of quarternary nitrogens Constitutional descriptor 0
RDKit 2D fr_sulfide Number of thioether Constitutional descriptor 0
RDKit 2D fr_sulfonamd Number of sulfonamides Constitutional descriptor 0
RDKit 2D fr_sulfone Number of sulfone groups Constitutional descriptor 0
RDKit 2D fr_term_acetylene Number of terminal acetylenes Constitutional descriptor 0
RDKit 2D fr_tetrazole Number of tetrazole rings Constitutional descriptor 0
RDKit 2D fr_thiazole Number of thiazole rings Constitutional descriptor 0
RDKit 2D fr_thiocyan Number of thiocyanates Constitutional descriptor 0
RDKit 2D fr_thiophene Number of thiophene rings Constitutional descriptor 0
RDKit 2D fr_unbrch_alkane Number of unbranched alkanes of at least 4 members Constitutional descriptor 0
RDKit 2D fr_urea Number of urea groups Constitutional descriptor 0
RDKit 2D qed Quantitative estimation of drug-likeness Topological descriptor 0.8747
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DISCLAIMER

ReCAnt is a database of chemicals used in aquaculture and their ecotoxic effects, compiled from published literature. 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 chemicals used in aquaculture is to enable future basic research on this topic, and it does not necessarily reflect the views or objectives of our employers or funders.