Neovestitol

Neovestitol



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ToolTypeDescriptorDescriptionDescriptor classResult
Pybel 2D HBA1 Number of Hydrogen Bond Acceptors 1 (JoelLib) Constitutional descriptor 8
Pybel 2D HBA2 Number of Hydrogen Bond Acceptors 2 (JoelLib) Constitutional descriptor 8
Pybel 2D HBD Number of Hydrogen Bond Donors (JoelLib) Constitutional descriptor 2
Pybel 2D MR molar refractivity Molecular property descriptor 0
Pybel 2D MW Molecular weight PaDEL Weight descriptor 390.503
Pybel 2D MW Molecular weight PaDEL Weight Descriptor 390.503
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 0
Pybel 2D nF Number of fluorine atoms Atom Count Descriptor 0
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 71.8419
PaDEL 3D Ai A total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 73.8345
PaDEL 3D Am A total size index / weighted by relative mass PaDEL WHIM Descriptor 56.8239
PaDEL 3D Ap A total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 64.1297
PaDEL 3D As A total size index / weighted by relative I-state PaDEL WHIM Descriptor 73.1328
PaDEL 3D Au A total size index / unweighted PaDEL WHIM Descriptor 72.4307
PaDEL 3D Av A total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 62.5053
PaDEL 3D DPSA-1 Difference of PPSA-1 and PNSA-1 CPSADescriptor 333.8133
PaDEL 3D DPSA-2 Difference of FPSA-2 and PNSA-2 CPSADescriptor 1398.7839
PaDEL 3D DPSA-3 Difference of PPSA-3 and PNSA-3 CPSADescriptor 59.8553
PaDEL 3D De D total accessibility index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 1.5659
PaDEL 3D Di D total accessibility index / weighted by relative first ionization potential PaDEL WHIM Descriptor 1.604
PaDEL 3D Dm D total accessibility index / weighted by relative mass PaDEL WHIM Descriptor 1.1968
PaDEL 3D Dp D total accessibility index / weighted by relative polarizabilities PaDEL WHIM Descriptor 1.3773
PaDEL 3D Ds D total accessibility index / weighted by relative I-state PaDEL WHIM Descriptor 1.5986
PaDEL 3D Du D total accessibility index / unweighted PaDEL WHIM Descriptor 1.5665
PaDEL 3D Dv D total accessibility index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 1.3397
PaDEL 3D E1e 1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.5951
PaDEL 3D E1i 1st component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.6262
PaDEL 3D E1m 1st component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.4288
PaDEL 3D E1p 1st component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.553
PaDEL 3D E1s 1st component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.6062
PaDEL 3D E1u 1st component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.6186
PaDEL 3D E1v 1st component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.534
PaDEL 3D E2e 2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.4866
PaDEL 3D E2i 2nd component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.4765
PaDEL 3D E2m 2nd component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.5328
PaDEL 3D E2p 2nd component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.4517
PaDEL 3D E2s 2nd component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.4903
PaDEL 3D E2u 2nd component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.4725
PaDEL 3D E2v 2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.4535
PaDEL 3D E3e 3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.4843
PaDEL 3D E3i 3rd component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.5013
PaDEL 3D E3m 3rd component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.2352
PaDEL 3D E3p 3rd component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.3725
PaDEL 3D E3s 3rd component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.5021
PaDEL 3D E3u 3rd component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.4753
PaDEL 3D E3v 3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.3522
PaDEL 3D FNSA-1 PNSA-1 / total molecular surface area CPSADescriptor 0.2477
PaDEL 3D FNSA-2 PNSA-2 / total molecular surface area CPSADescriptor -0.5237
PaDEL 3D FNSA-3 PNSA-3 / total molecular surface area CPSADescriptor -0.0501
PaDEL 3D FPSA-1 PPSA-1 / total molecular surface area CPSADescriptor 0.7523
PaDEL 3D FPSA-2 PPSA-2 / total molecular surface area CPSADescriptor 1.5903
PaDEL 3D FPSA-3 PPSA-3 / total molecular surface area CPSADescriptor 0.0404
PaDEL 3D GRAV-1 Gravitational index of heavy atoms Gravitational Index Descriptor 2686.6199
PaDEL 3D GRAV-2 Square root of gravitational index of heavy atoms Gravitational Index Descriptor 51.8326
PaDEL 3D GRAV-3 Cube root of gravitational index of heavy atoms Gravitational Index Descriptor 13.9017
PaDEL 3D GRAV-4 Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 6048.6871
PaDEL 3D GRAV-5 Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 77.7733
PaDEL 3D GRAV-6 Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 18.2202
PaDEL 3D GRAVH-1 Gravitational index - hydrogens included Gravitational Index Descriptor 2954.1167
PaDEL 3D GRAVH-2 Square root of hydrogen-included gravitational index Gravitational Index Descriptor 54.3518
PaDEL 3D GRAVH-3 Cube root of hydrogen-included gravitational index Gravitational Index Descriptor 14.3486
PaDEL 3D Ke K global shape index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.3355
PaDEL 3D Ki K global shape index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.343
PaDEL 3D Km K global shape index / weighted by relative mass PaDEL WHIM Descriptor 0.3148
PaDEL 3D Kp K global shape index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.3487
PaDEL 3D Ks K global shape index / weighted by relative I-state PaDEL WHIM Descriptor 0.3357
PaDEL 3D Ku K global shape index / unweighted PaDEL WHIM Descriptor 0.3454
PaDEL 3D Kv K global shape index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.3451
PaDEL 3D L1e 1st component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 8.7818
PaDEL 3D L1i 1st component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 9.0004
PaDEL 3D L1m 1st component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 7.4475
PaDEL 3D L1p 1st component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 8.4878
PaDEL 3D L1s 1st component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 8.859
PaDEL 3D L1u 1st component size directional WHIM index / unweighted PaDEL WHIM Descriptor 8.9526
PaDEL 3D L1v 1st component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 8.3369
PaDEL 3D L2e 2nd component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 4.7916
PaDEL 3D L2i 2nd component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 4.7769
PaDEL 3D L2m 2nd component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 4.7957
PaDEL 3D L2p 2nd component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 4.5844
PaDEL 3D L2s 2nd component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 4.8095
PaDEL 3D L2u 2nd component size directional WHIM index / unweighted PaDEL WHIM Descriptor 4.7504
PaDEL 3D L2v 2nd component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 4.5652
PaDEL 3D L3e 3rd component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 2.1927
PaDEL 3D L3i 3rd component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 2.2385
PaDEL 3D L3m 3rd component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 1.7241
PaDEL 3D L3p 3rd component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 1.9292
PaDEL 3D L3s 3rd component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 2.2333
PaDEL 3D L3u 3rd component size directional WHIM index / unweighted PaDEL WHIM Descriptor 2.1822
PaDEL 3D L3v 3rd component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 1.8947
PaDEL 3D LOBMAX The maximum L/B ratio Length Over Breadth Descriptor 1.2345
PaDEL 3D LOBMIN The L/B ratio for the rotation that results in the minimum area Length Over Breadth Descriptor 1.138
PaDEL 3D MOMI-R Radius of gyration Moment Of Inertia Descriptor 7.3187
PaDEL 3D MOMI-X Moment of inertia along X axis Moment Of Inertia Descriptor 4526.4876
PaDEL 3D MOMI-XY X/Y Moment Of Inertia Descriptor 1.2706
PaDEL 3D MOMI-XZ X/Z Moment Of Inertia Descriptor 1.9842
PaDEL 3D MOMI-Y Moment of inertia along Y axis Moment Of Inertia Descriptor 3562.4615
PaDEL 3D MOMI-YZ Y/Z Moment Of Inertia Descriptor 1.5616
PaDEL 3D MOMI-Z Moment of inertia along Z axis Moment Of Inertia Descriptor 2281.3029
PaDEL 3D P1e 1st component shape directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.557
PaDEL 3D P1i 1st component shape directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.562
PaDEL 3D P1m 1st component shape directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.5332
PaDEL 3D P1p 1st component shape directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.5658
PaDEL 3D P1s 1st component shape directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.5571
PaDEL 3D P1u 1st component shape directional WHIM index / unweighted PaDEL WHIM Descriptor 0.5636
PaDEL 3D P1v 1st component shape directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.5634
PaDEL 3D P2e 2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.3039
PaDEL 3D P2i 2nd component shape directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.2983
PaDEL 3D P2m 2nd component shape directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.3434
PaDEL 3D P2p 2nd component shape directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.3056
PaDEL 3D P2s 2nd component shape directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.3025
PaDEL 3D P2u 2nd component shape directional WHIM index / unweighted PaDEL WHIM Descriptor 0.299
PaDEL 3D P2v 2nd component shape directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.3085
PaDEL 3D PNSA-1 Partial negative surface area -- sum of surface area on negative parts of molecule CPSADescriptor 163.9234
PaDEL 3D PNSA-2 Partial negative surface area * total negative charge on the molecule CPSADescriptor -346.5426
PaDEL 3D PNSA-3 Charge weighted partial negative surface area CPSADescriptor -33.1482
PaDEL 3D PPSA-1 Partial positive surface area -- sum of surface area on positive parts of molecule CPSADescriptor 497.7366
PaDEL 3D PPSA-2 Partial positive surface area * total positive charge on the molecule CPSADescriptor 1052.2413
PaDEL 3D PPSA-3 Charge weighted partial positive surface area CPSADescriptor 26.7072
PaDEL 3D RDF100e Radial distribution function - 100 / weighted by relative Sanderson electronegativities RDFDescriptor 3.5509
PaDEL 3D RDF100i Radial distribution function - 100 / weighted by relative first ionization potential RDFDescriptor 5.6008
PaDEL 3D RDF100m Radial distribution function - 100 / weighted by relative mass RDFDescriptor 0.079
PaDEL 3D RDF100p Radial distribution function - 100 / weighted by relative polarizabilities RDFDescriptor 0.7727
PaDEL 3D RDF100s Radial distribution function - 100 / weighted by relative I-state RDFDescriptor 1.7724
PaDEL 3D RDF100u Radial distribution function - 100 / unweighted RDFDescriptor 3.9339
PaDEL 3D RDF100v Radial distribution function - 100 / weighted by relative van der Waals volumes RDFDescriptor 0.4122
PaDEL 3D RDF105e Radial distribution function - 105 / weighted by relative Sanderson electronegativities RDFDescriptor 0.0005
PaDEL 3D RDF105i Radial distribution function - 105 / weighted by relative first ionization potential RDFDescriptor 0.0007
PaDEL 3D RDF105m Radial distribution function - 105 / weighted by relative mass RDFDescriptor 2.807e-5
PaDEL 3D RDF105p Radial distribution function - 105 / weighted by relative polarizabilities RDFDescriptor 0.0001
PaDEL 3D RDF105s Radial distribution function - 105 / weighted by relative I-state RDFDescriptor 0.0007
PaDEL 3D RDF105u Radial distribution function - 105 / unweighted RDFDescriptor 0.0005
PaDEL 3D RDF105v Radial distribution function - 105 / weighted by relative van der Waals volumes RDFDescriptor 7.196e-5
PaDEL 3D RDF10e Radial distribution function - 010 / weighted by relative Sanderson electronegativities RDFDescriptor 11.4483
PaDEL 3D RDF10i Radial distribution function - 010 / weighted by relative first ionization potential RDFDescriptor 14.9349
PaDEL 3D RDF10m Radial distribution function - 010 / weighted by relative mass RDFDescriptor 1.0999
PaDEL 3D RDF10p Radial distribution function - 010 / weighted by relative polarizabilities RDFDescriptor 4.4593
PaDEL 3D RDF10s Radial distribution function - 010 / weighted by relative I-state RDFDescriptor 7.7739
PaDEL 3D RDF10u Radial distribution function - 010 / unweighted RDFDescriptor 11.7899
PaDEL 3D RDF10v Radial distribution function - 010 / weighted by relative van der Waals volumes RDFDescriptor 3.1024
PaDEL 3D RDF110e Radial distribution function - 110 / weighted by relative Sanderson electronegativities RDFDescriptor 0.0224
PaDEL 3D RDF110i Radial distribution function - 110 / weighted by relative first ionization potential RDFDescriptor 0.0341
PaDEL 3D RDF110m Radial distribution function - 110 / weighted by relative mass RDFDescriptor 0.0011
PaDEL 3D RDF110p Radial distribution function - 110 / weighted by relative polarizabilities RDFDescriptor 0.0047
PaDEL 3D RDF110s Radial distribution function - 110 / weighted by relative I-state RDFDescriptor 0.0274
PaDEL 3D RDF110u Radial distribution function - 110 / unweighted RDFDescriptor 0.0227
PaDEL 3D RDF110v Radial distribution function - 110 / weighted by relative van der Waals volumes RDFDescriptor 0.0031
PaDEL 3D RDF115e Radial distribution function - 115 / weighted by relative Sanderson electronegativities RDFDescriptor 2.005e-22
PaDEL 3D RDF115i Radial distribution function - 115 / weighted by relative first ionization potential RDFDescriptor 3.094e-22
PaDEL 3D RDF115m Radial distribution function - 115 / weighted by relative mass RDFDescriptor 8.625e-24
PaDEL 3D RDF115p Radial distribution function - 115 / weighted by relative polarizabilities RDFDescriptor 4.113e-23
PaDEL 3D RDF115s Radial distribution function - 115 / weighted by relative I-state RDFDescriptor 2.189e-22
PaDEL 3D RDF115u Radial distribution function - 115 / unweighted RDFDescriptor 2.067e-22
PaDEL 3D RDF115v Radial distribution function - 115 / weighted by relative van der Waals volumes RDFDescriptor 2.558e-23
PaDEL 3D RDF120e Radial distribution function - 120 / weighted by relative Sanderson electronegativities RDFDescriptor 3.562e-64
PaDEL 3D RDF120i Radial distribution function - 120 / weighted by relative first ionization potential RDFDescriptor 5.558e-64
PaDEL 3D RDF120m Radial distribution function - 120 / weighted by relative mass RDFDescriptor 1.300e-65
PaDEL 3D RDF120p Radial distribution function - 120 / weighted by relative polarizabilities RDFDescriptor 7.133e-65
PaDEL 3D RDF120s Radial distribution function - 120 / weighted by relative I-state RDFDescriptor 3.437e-64
PaDEL 3D RDF120u Radial distribution function - 120 / unweighted RDFDescriptor 3.733e-64
PaDEL 3D RDF120v Radial distribution function - 120 / weighted by relative van der Waals volumes RDFDescriptor 4.246e-65
PaDEL 3D RDF125e Radial distribution function - 125 / weighted by relative Sanderson electronegativities RDFDescriptor 1.253e-127
PaDEL 3D RDF125i Radial distribution function - 125 / weighted by relative first ionization potential RDFDescriptor 1.975e-127
PaDEL 3D RDF125m Radial distribution function - 125 / weighted by relative mass RDFDescriptor 3.830e-129
PaDEL 3D RDF125p Radial distribution function - 125 / weighted by relative polarizabilities RDFDescriptor 2.454e-128
PaDEL 3D RDF125s Radial distribution function - 125 / weighted by relative I-state RDFDescriptor 1.065e-127
PaDEL 3D RDF125u Radial distribution function - 125 / unweighted RDFDescriptor 1.332e-127
PaDEL 3D RDF125v Radial distribution function - 125 / weighted by relative van der Waals volumes RDFDescriptor 1.398e-128
PaDEL 3D RDF130e Radial distribution function - 130 / weighted by relative Sanderson electronegativities RDFDescriptor 8.696e-213
PaDEL 3D RDF130i Radial distribution function - 130 / weighted by relative first ionization potential RDFDescriptor 1.383e-212
PaDEL 3D RDF130m Radial distribution function - 130 / weighted by relative mass RDFDescriptor 2.215e-214
PaDEL 3D RDF130p Radial distribution function - 130 / weighted by relative polarizabilities RDFDescriptor 1.670e-213
PaDEL 3D RDF130s Radial distribution function - 130 / weighted by relative I-state RDFDescriptor 6.526e-213
PaDEL 3D RDF130u Radial distribution function - 130 / unweighted RDFDescriptor 9.362e-213
PaDEL 3D RDF130v Radial distribution function - 130 / weighted by relative van der Waals volumes RDFDescriptor 9.132e-214
PaDEL 3D RDF135e Radial distribution function - 135 / weighted by relative Sanderson electronegativities RDFDescriptor 1.187e-319
PaDEL 3D RDF135i Radial distribution function - 135 / weighted by relative first ionization potential RDFDescriptor 1.900e-319
PaDEL 3D RDF135m Radial distribution function - 135 / weighted by relative mass RDFDescriptor 2.525e-321
PaDEL 3D RDF135p Radial distribution function - 135 / weighted by relative polarizabilities RDFDescriptor 2.242e-320
PaDEL 3D RDF135s Radial distribution function - 135 / weighted by relative I-state RDFDescriptor 7.935e-320
PaDEL 3D RDF135u Radial distribution function - 135 / unweighted RDFDescriptor 1.291e-319
PaDEL 3D RDF135v Radial distribution function - 135 / weighted by relative van der Waals volumes RDFDescriptor 1.182e-320
PaDEL 3D RDF140e Radial distribution function - 140 / weighted by relative Sanderson electronegativities RDFDescriptor 0
PaDEL 3D RDF140i Radial distribution function - 140 / weighted by relative first ionization potential RDFDescriptor 0
PaDEL 3D RDF140m Radial distribution function - 140 / weighted by relative mass RDFDescriptor 0
PaDEL 3D RDF140p Radial distribution function - 140 / weighted by relative polarizabilities RDFDescriptor 0
PaDEL 3D RDF140s Radial distribution function - 140 / weighted by relative I-state RDFDescriptor 0
PaDEL 3D RDF140u Radial distribution function - 140 / unweighted RDFDescriptor 0
PaDEL 3D RDF140v Radial distribution function - 140 / weighted by relative van der Waals volumes RDFDescriptor 0
PaDEL 3D RDF145e Radial distribution function - 145 / weighted by relative Sanderson electronegativities RDFDescriptor 0
PaDEL 3D RDF145i Radial distribution function - 145 / weighted by relative first ionization potential RDFDescriptor 0
PaDEL 3D RDF145m Radial distribution function - 145 / weighted by relative mass RDFDescriptor 0
PaDEL 3D RDF145p Radial distribution function - 145 / weighted by relative polarizabilities RDFDescriptor 0
PaDEL 3D RDF145s Radial distribution function - 145 / weighted by relative I-state RDFDescriptor 0
PaDEL 3D RDF145u Radial distribution function - 145 / unweighted RDFDescriptor 0
PaDEL 3D RDF145v Radial distribution function - 145 / weighted by relative van der Waals volumes RDFDescriptor 0
PaDEL 3D RDF150e Radial distribution function - 150 / weighted by relative Sanderson electronegativities RDFDescriptor 0
PaDEL 3D RDF150i Radial distribution function - 150 / weighted by relative first ionization potential RDFDescriptor 0
PaDEL 3D RDF150m Radial distribution function - 150 / weighted by relative mass RDFDescriptor 0
PaDEL 3D RDF150p Radial distribution function - 150 / weighted by relative polarizabilities RDFDescriptor 0
PaDEL 3D RDF150s Radial distribution function - 150 / weighted by relative I-state RDFDescriptor 0
PaDEL 3D RDF150u Radial distribution function - 150 / unweighted RDFDescriptor 0
PaDEL 3D RDF150v Radial distribution function - 150 / weighted by relative van der Waals volumes RDFDescriptor 0
PaDEL 3D RDF155e Radial distribution function - 155 / weighted by relative Sanderson electronegativities RDFDescriptor 0
PaDEL 3D RDF155i Radial distribution function - 155 / weighted by relative first ionization potential RDFDescriptor 0
PaDEL 3D RDF155m Radial distribution function - 155 / weighted by relative mass RDFDescriptor 0
PaDEL 3D RDF155p Radial distribution function - 155 / weighted by relative polarizabilities RDFDescriptor 0
PaDEL 3D RDF155s Radial distribution function - 155 / weighted by relative I-state RDFDescriptor 0
PaDEL 3D RDF155u Radial distribution function - 155 / unweighted RDFDescriptor 0
PaDEL 3D RDF155v Radial distribution function - 155 / weighted by relative van der Waals volumes RDFDescriptor 0
PaDEL 3D RDF15e Radial distribution function - 015 / weighted by relative Sanderson electronegativities RDFDescriptor 17.7049
PaDEL 3D RDF15i Radial distribution function - 015 / weighted by relative first ionization potential RDFDescriptor 17.6501
PaDEL 3D RDF15m Radial distribution function - 015 / weighted by relative mass RDFDescriptor 21.5969
PaDEL 3D RDF15p Radial distribution function - 015 / weighted by relative polarizabilities RDFDescriptor 14.7234
PaDEL 3D RDF15s Radial distribution function - 015 / weighted by relative I-state RDFDescriptor 15.5389
PaDEL 3D RDF15u Radial distribution function - 015 / unweighted RDFDescriptor 16.3046
PaDEL 3D RDF15v Radial distribution function - 015 / weighted by relative van der Waals volumes RDFDescriptor 15.09
PaDEL 3D RDF20e Radial distribution function - 020 / weighted by relative Sanderson electronegativities RDFDescriptor 8.8923
PaDEL 3D RDF20i Radial distribution function - 020 / weighted by relative first ionization potential RDFDescriptor 11.9513
PaDEL 3D RDF20m Radial distribution function - 020 / weighted by relative mass RDFDescriptor 0.7735
PaDEL 3D RDF20p Radial distribution function - 020 / weighted by relative polarizabilities RDFDescriptor 3.0699
PaDEL 3D RDF20s Radial distribution function - 020 / weighted by relative I-state RDFDescriptor 6.3195
PaDEL 3D RDF20u Radial distribution function - 020 / unweighted RDFDescriptor 8.9293
PaDEL 3D RDF20v Radial distribution function - 020 / weighted by relative van der Waals volumes RDFDescriptor 2.1562
PaDEL 3D RDF25e Radial distribution function - 025 / weighted by relative Sanderson electronegativities RDFDescriptor 57.9121
PaDEL 3D RDF25i Radial distribution function - 025 / weighted by relative first ionization potential RDFDescriptor 73.8045
PaDEL 3D RDF25m Radial distribution function - 025 / weighted by relative mass RDFDescriptor 30.854
PaDEL 3D RDF25p Radial distribution function - 025 / weighted by relative polarizabilities RDFDescriptor 26.521
PaDEL 3D RDF25s Radial distribution function - 025 / weighted by relative I-state RDFDescriptor 81.274
PaDEL 3D RDF25u Radial distribution function - 025 / unweighted RDFDescriptor 56.1914
PaDEL 3D RDF25v Radial distribution function - 025 / weighted by relative van der Waals volumes RDFDescriptor 25.0811
PaDEL 3D RDF30e Radial distribution function - 030 / weighted by relative Sanderson electronegativities RDFDescriptor 24.4386
PaDEL 3D RDF30i Radial distribution function - 030 / weighted by relative first ionization potential RDFDescriptor 30.7154
PaDEL 3D RDF30m Radial distribution function - 030 / weighted by relative mass RDFDescriptor 13.6534
PaDEL 3D RDF30p Radial distribution function - 030 / weighted by relative polarizabilities RDFDescriptor 11.2042
PaDEL 3D RDF30s Radial distribution function - 030 / weighted by relative I-state RDFDescriptor 29.9976
PaDEL 3D RDF30u Radial distribution function - 030 / unweighted RDFDescriptor 23.6545
PaDEL 3D RDF30v Radial distribution function - 030 / weighted by relative van der Waals volumes RDFDescriptor 10.2546
PaDEL 3D RDF35e Radial distribution function - 035 / weighted by relative Sanderson electronegativities RDFDescriptor 34.2001
PaDEL 3D RDF35i Radial distribution function - 035 / weighted by relative first ionization potential RDFDescriptor 44.1555
PaDEL 3D RDF35m Radial distribution function - 035 / weighted by relative mass RDFDescriptor 7.4473
PaDEL 3D RDF35p Radial distribution function - 035 / weighted by relative polarizabilities RDFDescriptor 14.5267
PaDEL 3D RDF35s Radial distribution function - 035 / weighted by relative I-state RDFDescriptor 27.992
PaDEL 3D RDF35u Radial distribution function - 035 / unweighted RDFDescriptor 35.074
PaDEL 3D RDF35v Radial distribution function - 035 / weighted by relative van der Waals volumes RDFDescriptor 11.264
PaDEL 3D RDF40e Radial distribution function - 040 / weighted by relative Sanderson electronegativities RDFDescriptor 35.1093
PaDEL 3D RDF40i Radial distribution function - 040 / weighted by relative first ionization potential RDFDescriptor 46.4318
PaDEL 3D RDF40m Radial distribution function - 040 / weighted by relative mass RDFDescriptor 10.7259
PaDEL 3D RDF40p Radial distribution function - 040 / weighted by relative polarizabilities RDFDescriptor 14.1735
PaDEL 3D RDF40s Radial distribution function - 040 / weighted by relative I-state RDFDescriptor 27.6627
PaDEL 3D RDF40u Radial distribution function - 040 / unweighted RDFDescriptor 35.498
PaDEL 3D RDF40v Radial distribution function - 040 / weighted by relative van der Waals volumes RDFDescriptor 10.479
PaDEL 3D RDF45e Radial distribution function - 045 / weighted by relative Sanderson electronegativities RDFDescriptor 34.4071
PaDEL 3D RDF45i Radial distribution function - 045 / weighted by relative first ionization potential RDFDescriptor 40.8101
PaDEL 3D RDF45m Radial distribution function - 045 / weighted by relative mass RDFDescriptor 20.623
PaDEL 3D RDF45p Radial distribution function - 045 / weighted by relative polarizabilities RDFDescriptor 19.0166
PaDEL 3D RDF45s Radial distribution function - 045 / weighted by relative I-state RDFDescriptor 38.3651
PaDEL 3D RDF45u Radial distribution function - 045 / unweighted RDFDescriptor 32.7307
PaDEL 3D RDF45v Radial distribution function - 045 / weighted by relative van der Waals volumes RDFDescriptor 16.3141
PaDEL 3D RDF50e Radial distribution function - 050 / weighted by relative Sanderson electronegativities RDFDescriptor 37.4033
PaDEL 3D RDF50i Radial distribution function - 050 / weighted by relative first ionization potential RDFDescriptor 47.6497
PaDEL 3D RDF50m Radial distribution function - 050 / weighted by relative mass RDFDescriptor 15.4798
PaDEL 3D RDF50p Radial distribution function - 050 / weighted by relative polarizabilities RDFDescriptor 15.5819
PaDEL 3D RDF50s Radial distribution function - 050 / weighted by relative I-state RDFDescriptor 45.0909
PaDEL 3D RDF50u Radial distribution function - 050 / unweighted RDFDescriptor 36.3771
PaDEL 3D RDF50v Radial distribution function - 050 / weighted by relative van der Waals volumes RDFDescriptor 13.8145
PaDEL 3D RDF55e Radial distribution function - 055 / weighted by relative Sanderson electronegativities RDFDescriptor 43.4088
PaDEL 3D RDF55i Radial distribution function - 055 / weighted by relative first ionization potential RDFDescriptor 53.8168
PaDEL 3D RDF55m Radial distribution function - 055 / weighted by relative mass RDFDescriptor 16.6473
PaDEL 3D RDF55p Radial distribution function - 055 / weighted by relative polarizabilities RDFDescriptor 18.1122
PaDEL 3D RDF55s Radial distribution function - 055 / weighted by relative I-state RDFDescriptor 59.3005
PaDEL 3D RDF55u Radial distribution function - 055 / unweighted RDFDescriptor 41.3997
PaDEL 3D RDF55v Radial distribution function - 055 / weighted by relative van der Waals volumes RDFDescriptor 15.5954
PaDEL 3D RDF60e Radial distribution function - 060 / weighted by relative Sanderson electronegativities RDFDescriptor 32.7093
PaDEL 3D RDF60i Radial distribution function - 060 / weighted by relative first ionization potential RDFDescriptor 40.5447
PaDEL 3D RDF60m Radial distribution function - 060 / weighted by relative mass RDFDescriptor 13.4933
PaDEL 3D RDF60p Radial distribution function - 060 / weighted by relative polarizabilities RDFDescriptor 15.449
PaDEL 3D RDF60s Radial distribution function - 060 / weighted by relative I-state RDFDescriptor 33.0394
PaDEL 3D RDF60u Radial distribution function - 060 / unweighted RDFDescriptor 31.9778
PaDEL 3D RDF60v Radial distribution function - 060 / weighted by relative van der Waals volumes RDFDescriptor 13.5602
PaDEL 3D RDF65e Radial distribution function - 065 / weighted by relative Sanderson electronegativities RDFDescriptor 42.1851
PaDEL 3D RDF65i Radial distribution function - 065 / weighted by relative first ionization potential RDFDescriptor 52.8521
PaDEL 3D RDF65m Radial distribution function - 065 / weighted by relative mass RDFDescriptor 17.8685
PaDEL 3D RDF65p Radial distribution function - 065 / weighted by relative polarizabilities RDFDescriptor 19.7467
PaDEL 3D RDF65s Radial distribution function - 065 / weighted by relative I-state RDFDescriptor 41.2268
PaDEL 3D RDF65u Radial distribution function - 065 / unweighted RDFDescriptor 41.4264
PaDEL 3D RDF65v Radial distribution function - 065 / weighted by relative van der Waals volumes RDFDescriptor 17.2496
PaDEL 3D RDF70e Radial distribution function - 070 / weighted by relative Sanderson electronegativities RDFDescriptor 38.4992
PaDEL 3D RDF70i Radial distribution function - 070 / weighted by relative first ionization potential RDFDescriptor 49.8558
PaDEL 3D RDF70m Radial distribution function - 070 / weighted by relative mass RDFDescriptor 11.5618
PaDEL 3D RDF70p Radial distribution function - 070 / weighted by relative polarizabilities RDFDescriptor 16.2791
PaDEL 3D RDF70s Radial distribution function - 070 / weighted by relative I-state RDFDescriptor 35.2203
PaDEL 3D RDF70u Radial distribution function - 070 / unweighted RDFDescriptor 38.7409
PaDEL 3D RDF70v Radial distribution function - 070 / weighted by relative van der Waals volumes RDFDescriptor 13.5361
PaDEL 3D RDF75e Radial distribution function - 075 / weighted by relative Sanderson electronegativities RDFDescriptor 33.6503
PaDEL 3D RDF75i Radial distribution function - 075 / weighted by relative first ionization potential RDFDescriptor 43.8203
PaDEL 3D RDF75m Radial distribution function - 075 / weighted by relative mass RDFDescriptor 7.1544
PaDEL 3D RDF75p Radial distribution function - 075 / weighted by relative polarizabilities RDFDescriptor 12.4697
PaDEL 3D RDF75s Radial distribution function - 075 / weighted by relative I-state RDFDescriptor 33.2284
PaDEL 3D RDF75u Radial distribution function - 075 / unweighted RDFDescriptor 33.0532
PaDEL 3D RDF75v Radial distribution function - 075 / weighted by relative van der Waals volumes RDFDescriptor 10.2164
PaDEL 3D RDF80e Radial distribution function - 080 / weighted by relative Sanderson electronegativities RDFDescriptor 22.3431
PaDEL 3D RDF80i Radial distribution function - 080 / weighted by relative first ionization potential RDFDescriptor 29.2043
PaDEL 3D RDF80m Radial distribution function - 080 / weighted by relative mass RDFDescriptor 9.1658
PaDEL 3D RDF80p Radial distribution function - 080 / weighted by relative polarizabilities RDFDescriptor 10.5703
PaDEL 3D RDF80s Radial distribution function - 080 / weighted by relative I-state RDFDescriptor 23.2542
PaDEL 3D RDF80u Radial distribution function - 080 / unweighted RDFDescriptor 22.7568
PaDEL 3D RDF80v Radial distribution function - 080 / weighted by relative van der Waals volumes RDFDescriptor 9.4328
PaDEL 3D RDF85e Radial distribution function - 085 / weighted by relative Sanderson electronegativities RDFDescriptor 14.305
PaDEL 3D RDF85i Radial distribution function - 085 / weighted by relative first ionization potential RDFDescriptor 20.0543
PaDEL 3D RDF85m Radial distribution function - 085 / weighted by relative mass RDFDescriptor 1.7843
PaDEL 3D RDF85p Radial distribution function - 085 / weighted by relative polarizabilities RDFDescriptor 4.9766
PaDEL 3D RDF85s Radial distribution function - 085 / weighted by relative I-state RDFDescriptor 10.2717
PaDEL 3D RDF85u Radial distribution function - 085 / unweighted RDFDescriptor 15.1919
PaDEL 3D RDF85v Radial distribution function - 085 / weighted by relative van der Waals volumes RDFDescriptor 3.508
PaDEL 3D RDF90e Radial distribution function - 090 / weighted by relative Sanderson electronegativities RDFDescriptor 13.6538
PaDEL 3D RDF90i Radial distribution function - 090 / weighted by relative first ionization potential RDFDescriptor 19.0591
PaDEL 3D RDF90m Radial distribution function - 090 / weighted by relative mass RDFDescriptor 1.9238
PaDEL 3D RDF90p Radial distribution function - 090 / weighted by relative polarizabilities RDFDescriptor 4.8113
PaDEL 3D RDF90s Radial distribution function - 090 / weighted by relative I-state RDFDescriptor 11.2949
PaDEL 3D RDF90u Radial distribution function - 090 / unweighted RDFDescriptor 14.3158
PaDEL 3D RDF90v Radial distribution function - 090 / weighted by relative van der Waals volumes RDFDescriptor 3.4934
PaDEL 3D RDF95e Radial distribution function - 095 / weighted by relative Sanderson electronegativities RDFDescriptor 2.5334
PaDEL 3D RDF95i Radial distribution function - 095 / weighted by relative first ionization potential RDFDescriptor 4.0913
PaDEL 3D RDF95m Radial distribution function - 095 / weighted by relative mass RDFDescriptor 0.0432
PaDEL 3D RDF95p Radial distribution function - 095 / weighted by relative polarizabilities RDFDescriptor 0.4875
PaDEL 3D RDF95s Radial distribution function - 095 / weighted by relative I-state RDFDescriptor 1.2021
PaDEL 3D RDF95u Radial distribution function - 095 / unweighted RDFDescriptor 2.8241
PaDEL 3D RDF95v Radial distribution function - 095 / weighted by relative van der Waals volumes RDFDescriptor 0.2423
PaDEL 3D RHSA THSA / total molecular surface area CPSADescriptor 0.8442
PaDEL 3D RNCG Relative negative charge -- most negative charge / total negative charge CPSADescriptor 0.1344
PaDEL 3D RNCS Relative negative charge surface area -- most negative surface area * RNCG CPSADescriptor 0.095
PaDEL 3D RPCG Relative positive charge -- most positive charge / total positive charge CPSADescriptor 0.1362
PaDEL 3D RPCS Relative positive charge surface area -- most positive surface area * RPCG CPSADescriptor 1.474
PaDEL 3D RPSA TPSA / total molecular surface area CPSADescriptor 0.1558
PaDEL 3D TDB10e 3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 54.0247
PaDEL 3D TDB10i 3D topological distance based autocorrelation - lag 10 / weighted by first ionization potential Autocorrelation3DDescriptor 1219.4782
PaDEL 3D TDB10m 3D topological distance based autocorrelation - lag 10 / weighted by mass Autocorrelation3DDescriptor 236.3176
PaDEL 3D TDB10p 3D topological distance based autocorrelation - lag 10 / weighted by polarizabilities Autocorrelation3DDescriptor 8.2772
PaDEL 3D TDB10r 3D topological distance based autocorrelation - lag 10 / weighted by covalent radius Autocorrelation3DDescriptor 1.8798
PaDEL 3D TDB10s 3D topological distance based autocorrelation - lag 10 / weighted by I-state Autocorrelation3DDescriptor 15.1611
PaDEL 3D TDB10u 3D topological distance based autocorrelation - lag 10 / unweighted Autocorrelation3DDescriptor 7.3942
PaDEL 3D TDB10v 3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumes Autocorrelation3DDescriptor 998.7215
PaDEL 3D TDB1e 3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 10.0781
PaDEL 3D TDB1i 3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential Autocorrelation3DDescriptor 188.991
PaDEL 3D TDB1m 3D topological distance based autocorrelation - lag 1 / weighted by mass Autocorrelation3DDescriptor 159.8589
PaDEL 3D TDB1p 3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities Autocorrelation3DDescriptor 2.4917
PaDEL 3D TDB1r 3D topological distance based autocorrelation - lag 1 / weighted by covalent radius Autocorrelation3DDescriptor 0.5642
PaDEL 3D TDB1s 3D topological distance based autocorrelation - lag 1 / weighted by I-state Autocorrelation3DDescriptor 3.3785
PaDEL 3D TDB1u 3D topological distance based autocorrelation - lag 1 / unweighted Autocorrelation3DDescriptor 1.2822
PaDEL 3D TDB1v 3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes Autocorrelation3DDescriptor 352.8748
PaDEL 3D TDB2e 3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 17.4652
PaDEL 3D TDB2i 3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential Autocorrelation3DDescriptor 350.9515
PaDEL 3D TDB2m 3D topological distance based autocorrelation - lag 2 / weighted by mass Autocorrelation3DDescriptor 189.3773
PaDEL 3D TDB2p 3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities Autocorrelation3DDescriptor 3.5021
PaDEL 3D TDB2r 3D topological distance based autocorrelation - lag 2 / weighted by covalent radius Autocorrelation3DDescriptor 0.8101
PaDEL 3D TDB2s 3D topological distance based autocorrelation - lag 2 / weighted by I-state Autocorrelation3DDescriptor 7.7607
PaDEL 3D TDB2u 3D topological distance based autocorrelation - lag 2 / unweighted Autocorrelation3DDescriptor 2.2379
PaDEL 3D TDB2v 3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes Autocorrelation3DDescriptor 478.3172
PaDEL 3D TDB3e 3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 22.9007
PaDEL 3D TDB3i 3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential Autocorrelation3DDescriptor 490.4607
PaDEL 3D TDB3m 3D topological distance based autocorrelation - lag 3 / weighted by mass Autocorrelation3DDescriptor 201.2096
PaDEL 3D TDB3p 3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities Autocorrelation3DDescriptor 3.919
PaDEL 3D TDB3r 3D topological distance based autocorrelation - lag 3 / weighted by covalent radius Autocorrelation3DDescriptor 0.9245
PaDEL 3D TDB3s 3D topological distance based autocorrelation - lag 3 / weighted by I-state Autocorrelation3DDescriptor 7.4962
PaDEL 3D TDB3u 3D topological distance based autocorrelation - lag 3 / unweighted Autocorrelation3DDescriptor 3.0208
PaDEL 3D TDB3v 3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes Autocorrelation3DDescriptor 510.3895
PaDEL 3D TDB4e 3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 29.8128
PaDEL 3D TDB4i 3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential Autocorrelation3DDescriptor 645.025
PaDEL 3D TDB4m 3D topological distance based autocorrelation - lag 4 / weighted by mass Autocorrelation3DDescriptor 268.1251
PaDEL 3D TDB4p 3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities Autocorrelation3DDescriptor 4.7938
PaDEL 3D TDB4r 3D topological distance based autocorrelation - lag 4 / weighted by covalent radius Autocorrelation3DDescriptor 1.1496
PaDEL 3D TDB4s 3D topological distance based autocorrelation - lag 4 / weighted by I-state Autocorrelation3DDescriptor 12.6141
PaDEL 3D TDB4u 3D topological distance based autocorrelation - lag 4 / unweighted Autocorrelation3DDescriptor 3.8291
PaDEL 3D TDB4v 3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes Autocorrelation3DDescriptor 621.8549
PaDEL 3D TDB5e 3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 36.1139
PaDEL 3D TDB5i 3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential Autocorrelation3DDescriptor 745.1212
PaDEL 3D TDB5m 3D topological distance based autocorrelation - lag 5 / weighted by mass Autocorrelation3DDescriptor 367.2836
PaDEL 3D TDB5p 3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities Autocorrelation3DDescriptor 6.6377
PaDEL 3D TDB5r 3D topological distance based autocorrelation - lag 5 / weighted by covalent radius Autocorrelation3DDescriptor 1.5426
PaDEL 3D TDB5s 3D topological distance based autocorrelation - lag 5 / weighted by I-state Autocorrelation3DDescriptor 14.7
PaDEL 3D TDB5u 3D topological distance based autocorrelation - lag 5 / unweighted Autocorrelation3DDescriptor 4.6206
PaDEL 3D TDB5v 3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes Autocorrelation3DDescriptor 884.2016
PaDEL 3D TDB6e 3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 44.9277
PaDEL 3D TDB6i 3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential Autocorrelation3DDescriptor 897.6076
PaDEL 3D TDB6m 3D topological distance based autocorrelation - lag 6 / weighted by mass Autocorrelation3DDescriptor 424.5898
PaDEL 3D TDB6p 3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities Autocorrelation3DDescriptor 8.0285
PaDEL 3D TDB6r 3D topological distance based autocorrelation - lag 6 / weighted by covalent radius Autocorrelation3DDescriptor 1.9176
PaDEL 3D TDB6s 3D topological distance based autocorrelation - lag 6 / weighted by I-state Autocorrelation3DDescriptor 23.1871
PaDEL 3D TDB6u 3D topological distance based autocorrelation - lag 6 / unweighted Autocorrelation3DDescriptor 5.5851
PaDEL 3D TDB6v 3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1086.4956
PaDEL 3D TDB7e 3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 50.6157
PaDEL 3D TDB7i 3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential Autocorrelation3DDescriptor 1045.7908
PaDEL 3D TDB7m 3D topological distance based autocorrelation - lag 7 / weighted by mass Autocorrelation3DDescriptor 373.3381
PaDEL 3D TDB7p 3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities Autocorrelation3DDescriptor 8.0412
PaDEL 3D TDB7r 3D topological distance based autocorrelation - lag 7 / weighted by covalent radius Autocorrelation3DDescriptor 1.9808
PaDEL 3D TDB7s 3D topological distance based autocorrelation - lag 7 / weighted by I-state Autocorrelation3DDescriptor 22.6921
PaDEL 3D TDB7u 3D topological distance based autocorrelation - lag 7 / unweighted Autocorrelation3DDescriptor 6.3642
PaDEL 3D TDB7v 3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1084.4514
PaDEL 3D TDB8e 3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 54.3511
PaDEL 3D TDB8i 3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential Autocorrelation3DDescriptor 1166.9421
PaDEL 3D TDB8m 3D topological distance based autocorrelation - lag 8 / weighted by mass Autocorrelation3DDescriptor 333.4876
PaDEL 3D TDB8p 3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities Autocorrelation3DDescriptor 8.0558
PaDEL 3D TDB8r 3D topological distance based autocorrelation - lag 8 / weighted by covalent radius Autocorrelation3DDescriptor 2.0067
PaDEL 3D TDB8s 3D topological distance based autocorrelation - lag 8 / weighted by I-state Autocorrelation3DDescriptor 22.9908
PaDEL 3D TDB8u 3D topological distance based autocorrelation - lag 8 / unweighted Autocorrelation3DDescriptor 6.925
PaDEL 3D TDB8v 3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1070.2213
PaDEL 3D TDB9e 3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 55.4875
PaDEL 3D TDB9i 3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential Autocorrelation3DDescriptor 1229.4725
PaDEL 3D TDB9m 3D topological distance based autocorrelation - lag 9 / weighted by mass Autocorrelation3DDescriptor 287.4157
PaDEL 3D TDB9p 3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities Autocorrelation3DDescriptor 8.3606
PaDEL 3D TDB9r 3D topological distance based autocorrelation - lag 9 / weighted by covalent radius Autocorrelation3DDescriptor 1.9957
PaDEL 3D TDB9s 3D topological distance based autocorrelation - lag 9 / weighted by I-state Autocorrelation3DDescriptor 18.4838
PaDEL 3D TDB9u 3D topological distance based autocorrelation - lag 9 / unweighted Autocorrelation3DDescriptor 7.3206
PaDEL 3D TDB9v 3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1066.4874
PaDEL 3D THSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSADescriptor 558.574
PaDEL 3D TPSA Topological polar surface area Molecular property descriptor 103.086
PaDEL 3D TPSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSADescriptor 103.086
PaDEL 3D Te T total size index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 15.7661
PaDEL 3D Ti T total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 16.0158
PaDEL 3D Tm T total size index / weighted by relative mass PaDEL WHIM Descriptor 13.9672
PaDEL 3D Tp T total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 15.0013
PaDEL 3D Ts T total size index / weighted by relative I-state PaDEL WHIM Descriptor 15.9018
PaDEL 3D Tu T total size index / unweighted PaDEL WHIM Descriptor 15.8852
PaDEL 3D Tv T total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 14.7968
PaDEL 3D Ve V total size index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 179.8758
PaDEL 3D Vi V total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 186.0923
PaDEL 3D Vm V total size index / weighted by relative mass PaDEL WHIM Descriptor 132.3677
PaDEL 3D Vp V total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 154.1975
PaDEL 3D Vs V total size index / weighted by relative I-state PaDEL WHIM Descriptor 184.1882
PaDEL 3D Vu V total size index / unweighted PaDEL WHIM Descriptor 181.1204
PaDEL 3D Vv V total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 149.4138
PaDEL 3D WNSA-1 PNSA-1 * total molecular surface area /1000 CPSADescriptor 108.4615
PaDEL 3D WNSA-2 PNSA-2 * total molecular surface area / 1000 CPSADescriptor -229.2934
PaDEL 3D WNSA-3 PNSA-3 * total molecular surface area / 1000 CPSADescriptor -21.9328
PaDEL 3D WPSA-1 PPSA-1 * total molecular surface area / 1000 CPSADescriptor 329.3324
PaDEL 3D WPSA-2 PPSA-2 * total molecular surface area /1000 CPSADescriptor 696.226
PaDEL 3D WPSA-3 PPSA-3 * total molecular surface area / 1000 CPSADescriptor 17.6711
PaDEL 3D geomDiameter Geometrical diameter (maximum geometric eccentricity) PaDEL Petitjean Shape Index Descriptor 10.79
PaDEL 3D geomRadius Geometrical radius (minimum geometric eccentricity) PaDEL Petitjean Shape Index Descriptor 6.2768
PaDEL 3D geomShape Petitjean geometric shape index PaDEL Petitjean Shape Index Descriptor 0.719
RDKit 2D Asphericity Molecular asphericity Geometrical descriptor 0.5184
RDKit 2D BalabanJ Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982). Topological descriptor 1.8722
RDKit 2D BertzCT A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981). Topological descriptor 769.5724
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 19.1147
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 15.3941
RDKit 2D Chi0v From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 16.2106
RDKit 2D Chi1 From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 13.0985
RDKit 2D Chi1n Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991). Connectivity descriptor 9.5556
RDKit 2D Chi1v From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 10.9956
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 7.0256
RDKit 2D Chi2v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 8.5981
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 5.0572
RDKit 2D Chi3v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 6.3516
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 3.6499
RDKit 2D Chi4v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 4.736
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 10.0233
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 8.4178
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 16.8969
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 18.7769
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 44.9458
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 12.6177
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 18.4564
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 4.8999
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 20.0153
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 5.2619
RDKit 2D Eccentricity Molecular eccentricity Geometrical descriptor 0.9799
RDKit 2D ExactMolWt The molecule's exact molecular weight. Molecular property descriptor 390.1838
RDKit 2D FpDensityMorgan1 Morgan fingerprint density Topological descriptor 1.1852
RDKit 2D FpDensityMorgan2 Morgan fingerprint density Topological descriptor 1.8889
RDKit 2D FpDensityMorgan3 Morgan fingerprint density Topological descriptor 2.5926
RDKit 2D FractionCSP3 The fraction of C atoms that are SP3 hybridized. Constitutional descriptor 0.6111
RDKit 2D HallKierAlpha The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991). Topological descriptor -2.34
RDKit 2D HeavyAtomCount Number of heavy atoms of a molecule. Constitutional descriptor 27
RDKit 2D HeavyAtomMolWt The average molecular weight of the molecule ignoring hydrogens Constitutional descriptor 364.305
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 2.6924
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 1470968.7257
RDKit 2D Kappa1 Hall-Kier Kappa1 value Topological descriptor 19.4224
RDKit 2D Kappa2 Hall-Kier Kappa2 value Topological descriptor 9.0396
RDKit 2D Kappa3 Hall-Kier Kappa2 value Topological descriptor 5.0985
RDKit 2D LabuteASA Labute's Approximate Surface Area (ASA from MOE) MOE-type descriptor 160.2919
RDKit 2D MaxAbsEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 12.979
RDKit 2D MaxAbsPartialCharge Returns molecular charge descriptors Topological descriptor 0.3811
RDKit 2D MaxEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 12.979
RDKit 2D MaxPartialCharge Returns molecular charge descriptors Topological descriptor 0.2887
RDKit 2D MinAbsEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 0.0461
RDKit 2D MinAbsPartialCharge Returns molecular charge descriptors Topological descriptor 0.2887
RDKit 2D MinEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor -4.0048
RDKit 2D MinPartialCharge Returns molecular charge descriptors Topological descriptor -0.3811
RDKit 2D MolLogP Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999) Molecular property descriptor 2.4275
RDKit 2D MolMR Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999) Molecular property descriptor 103.5262
RDKit 2D MolWt The average molecular weight of the molecule Molecular property descriptor 390.513
RDKit 2D NHOHCount Number of NHs or OHs Constitutional descriptor 2
RDKit 2D NOCount Number of Nitrogens and Oxygens Constitutional descriptor 8
RDKit 2D NPR1 Normalized principal moments ratio 1 Geometrical descriptor 0.1996
RDKit 2D NPR2 Normalized principal moments ratio 2 Geometrical descriptor 0.9112
RDKit 2D NumAliphaticCarbocycles The number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule Constitutional descriptor 1
RDKit 2D NumAliphaticHeterocycles The number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule Constitutional descriptor 1
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 0
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 1
RDKit 2D NumHAcceptors Number of Hydrogen Bond Acceptors Constitutional descriptor 5
RDKit 2D NumHDonors Number of Hydrogen Bond Donors Constitutional descriptor 2
RDKit 2D NumHeteroatoms Number of Heteroatoms Constitutional descriptor 9
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 4
RDKit 2D NumSaturatedCarbocycles The number of saturated carbocycles for a molecule Constitutional descriptor 1
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 2
RDKit 2D NumValenceElectrons The number of valence electrons the molecule has Constitutional descriptor 146
RDKit 2D PBF Plane of Best Fit Geometrical descriptor 1.0459
RDKit 2D PEOE_VSA1 MOE Charge VSA Descriptor 1 MOE-type descriptor 10.2167
RDKit 2D PEOE_VSA10 MOE Charge VSA Descriptor 10 MOE-type descriptor 4.8955
RDKit 2D PEOE_VSA11 MOE Charge VSA Descriptor 11 MOE-type descriptor 6.1932
RDKit 2D PEOE_VSA12 MOE Charge VSA Descriptor 12 MOE-type descriptor 5.9596
RDKit 2D PEOE_VSA13 MOE Charge VSA Descriptor 13 MOE-type descriptor 10.0233
RDKit 2D PEOE_VSA14 MOE Charge VSA Descriptor 14 MOE-type descriptor 0
RDKit 2D PEOE_VSA2 MOE Charge VSA Descriptor 2 MOE-type descriptor 10.3008
RDKit 2D PEOE_VSA3 MOE Charge VSA Descriptor 3 MOE-type descriptor 0
RDKit 2D PEOE_VSA4 MOE Charge VSA Descriptor 4 MOE-type descriptor 13.6797
RDKit 2D PEOE_VSA5 MOE Charge VSA Descriptor 5 MOE-type descriptor 4.3977
RDKit 2D PEOE_VSA6 MOE Charge VSA Descriptor 6 MOE-type descriptor 19.2625
RDKit 2D PEOE_VSA7 MOE Charge VSA Descriptor 7 MOE-type descriptor 38.1705
RDKit 2D PEOE_VSA8 MOE Charge VSA Descriptor 8 MOE-type descriptor 31.525
RDKit 2D PEOE_VSA9 MOE Charge VSA Descriptor 9 MOE-type descriptor 5.6874
RDKit 2D PMI1 First Principal moment of Inertia Geometrical descriptor 1368.3082
RDKit 2D PMI2 Second Principal moment of Inertia Geometrical descriptor 6245.4364
RDKit 2D PMI3 Third Principal moment of Inertia Geometrical descriptor 6854.1934
RDKit 2D RadiusOfGyration Radius of gyration Geometrical descriptor 4.304
RDKit 2D RingCount The number of rings for a molecule Constitutional descriptor 3
RDKit 2D SMR_VSA1 MOE MR VSA Descriptor 1 MOE-type descriptor 8.4178
RDKit 2D SMR_VSA10 MOE MR VSA Descriptor 10 MOE-type descriptor 21.6702
RDKit 2D SMR_VSA2 MOE MR VSA Descriptor 2 MOE-type descriptor 5.2619
RDKit 2D SMR_VSA3 MOE MR VSA Descriptor 3 MOE-type descriptor 15.2007
RDKit 2D SMR_VSA4 MOE MR VSA Descriptor 4 MOE-type descriptor 4.3977
RDKit 2D SMR_VSA5 MOE MR VSA Descriptor 5 MOE-type descriptor 62.3039
RDKit 2D SMR_VSA6 MOE MR VSA Descriptor 6 MOE-type descriptor 18.4063
RDKit 2D SMR_VSA7 MOE MR VSA Descriptor 7 MOE-type descriptor 18.4601
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 6.1932
RDKit 2D SlogP_VSA1 MOE logP VSA Descriptor 1 MOE-type descriptor 10.6336
RDKit 2D SlogP_VSA10 MOE logP VSA Descriptor 10 MOE-type descriptor 5.6874
RDKit 2D SlogP_VSA11 MOE logP VSA Descriptor 11 MOE-type descriptor 0
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 43.3926
RDKit 2D SlogP_VSA3 MOE logP VSA Descriptor 3 MOE-type descriptor 10.0233
RDKit 2D SlogP_VSA4 MOE logP VSA Descriptor 4 MOE-type descriptor 11.455
RDKit 2D SlogP_VSA5 MOE logP VSA Descriptor 5 MOE-type descriptor 51.3666
RDKit 2D SlogP_VSA6 MOE logP VSA Descriptor 6 MOE-type descriptor 27.7532
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 0
RDKit 2D SlogP_VSA9 MOE logP VSA Descriptor 9 MOE-type descriptor 0
RDKit 2D SpherocityIndex Molecular spherocity Index Geometrical descriptor 0.1798
RDKit 2D TPSA Topological polar surface area Molecular property descriptor 110.48
RDKit 2D TPSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSADescriptor 110.48
RDKit 2D VSA_EState1 VSA EState Descriptor 1 MOE-type descriptor 29.905
RDKit 2D VSA_EState10 VSA EState Descriptor 10 MOE-type descriptor 0
RDKit 2D VSA_EState2 VSA EState Descriptor 2 MOE-type descriptor 5.8435
RDKit 2D VSA_EState3 VSA EState Descriptor 3 MOE-type descriptor 14.811
RDKit 2D VSA_EState4 VSA EState Descriptor 4 MOE-type descriptor 0.5237
RDKit 2D VSA_EState5 VSA EState Descriptor 5 MOE-type descriptor 0.0877
RDKit 2D VSA_EState6 VSA EState Descriptor 6 MOE-type descriptor 1.9378
RDKit 2D VSA_EState7 VSA EState Descriptor 7 MOE-type descriptor 13.2784
RDKit 2D VSA_EState8 VSA EState Descriptor 8 MOE-type descriptor 1.3676
RDKit 2D VSA_EState9 VSA EState Descriptor 9 MOE-type descriptor -4.0048
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 0
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 0
RDKit 2D fr_COO2 Number of carboxylic acids Constitutional descriptor 0
RDKit 2D fr_C_O Number of carbonyl O Constitutional descriptor 0
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 4
RDKit 2D fr_NH1 Number of Secondary amines Constitutional descriptor 2
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 0
RDKit 2D fr_Ndealkylation2 Number of tert-alicyclic amines (no heteroatoms, not quinine-like bridged N) Constitutional descriptor 1
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 0
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 0
RDKit 2D fr_furan Number of furan rings Constitutional descriptor 0
RDKit 2D fr_guanido Number of guanidine groups Constitutional descriptor 1
RDKit 2D fr_halogen Number of halogens Constitutional descriptor 0
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 1
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 1
RDKit 2D fr_piperzine Number of piperzine rings Constitutional descriptor 0
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 1
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 0.3515
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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.