Oxytetracycline

Oxytetracycline



Download

ToolTypeDescriptorDescriptionDescriptor classResult
Pybel 2D HBA1 Number of Hydrogen Bond Acceptors 1 (JoelLib) Constitutional descriptor 11
Pybel 2D HBA2 Number of Hydrogen Bond Acceptors 2 (JoelLib) Constitutional descriptor 11
Pybel 2D HBD Number of Hydrogen Bond Donors (JoelLib) Constitutional descriptor 7
Pybel 2D MR molar refractivity Molecular property descriptor 0
Pybel 2D MW Molecular weight PaDEL Weight descriptor 460.434
Pybel 2D MW Molecular weight PaDEL Weight Descriptor 460.434
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 71.6934
PaDEL 3D Ai A total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 75.6395
PaDEL 3D Am A total size index / weighted by relative mass PaDEL WHIM Descriptor 51.0899
PaDEL 3D Ap A total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 55.9538
PaDEL 3D As A total size index / weighted by relative I-state PaDEL WHIM Descriptor 72.4261
PaDEL 3D Au A total size index / unweighted PaDEL WHIM Descriptor 72.1513
PaDEL 3D Av A total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 53.2445
PaDEL 3D DPSA-1 Difference of PPSA-1 and PNSA-1 CPSADescriptor 163.7933
PaDEL 3D DPSA-2 Difference of FPSA-2 and PNSA-2 CPSADescriptor 2810.5052
PaDEL 3D DPSA-3 Difference of PPSA-3 and PNSA-3 CPSADescriptor 121.0995
PaDEL 3D De D total accessibility index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 1.371
PaDEL 3D Di D total accessibility index / weighted by relative first ionization potential PaDEL WHIM Descriptor 1.418
PaDEL 3D Dm D total accessibility index / weighted by relative mass PaDEL WHIM Descriptor 1.0433
PaDEL 3D Dp D total accessibility index / weighted by relative polarizabilities PaDEL WHIM Descriptor 1.029
PaDEL 3D Ds D total accessibility index / weighted by relative I-state PaDEL WHIM Descriptor 1.3859
PaDEL 3D Du D total accessibility index / unweighted PaDEL WHIM Descriptor 1.3482
PaDEL 3D Dv D total accessibility index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 1.0062
PaDEL 3D E1e 1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.4677
PaDEL 3D E1i 1st component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.5012
PaDEL 3D E1m 1st component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.3406
PaDEL 3D E1p 1st component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.4521
PaDEL 3D E1s 1st component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.4705
PaDEL 3D E1u 1st component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.4949
PaDEL 3D E1v 1st component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.4094
PaDEL 3D E2e 2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.4357
PaDEL 3D E2i 2nd component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.4553
PaDEL 3D E2m 2nd component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.3053
PaDEL 3D E2p 2nd component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.2894
PaDEL 3D E2s 2nd component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.44
PaDEL 3D E2u 2nd component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.4218
PaDEL 3D E2v 2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.2828
PaDEL 3D E3e 3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.4676
PaDEL 3D E3i 3rd component accessibility directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.4615
PaDEL 3D E3m 3rd component accessibility directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.3973
PaDEL 3D E3p 3rd component accessibility directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.2875
PaDEL 3D E3s 3rd component accessibility directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.4754
PaDEL 3D E3u 3rd component accessibility directional WHIM index / unweighted PaDEL WHIM Descriptor 0.4315
PaDEL 3D E3v 3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.314
PaDEL 3D FNSA-1 PNSA-1 / total molecular surface area CPSADescriptor 0.3875
PaDEL 3D FNSA-2 PNSA-2 / total molecular surface area CPSADescriptor -1.4959
PaDEL 3D FNSA-3 PNSA-3 / total molecular surface area CPSADescriptor -0.1037
PaDEL 3D FPSA-1 PPSA-1 / total molecular surface area CPSADescriptor 0.6125
PaDEL 3D FPSA-2 PPSA-2 / total molecular surface area CPSADescriptor 2.3644
PaDEL 3D FPSA-3 PPSA-3 / total molecular surface area CPSADescriptor 0.0627
PaDEL 3D GRAV-1 Gravitational index of heavy atoms Gravitational Index Descriptor 2824.2778
PaDEL 3D GRAV-2 Square root of gravitational index of heavy atoms Gravitational Index Descriptor 53.1439
PaDEL 3D GRAV-3 Cube root of gravitational index of heavy atoms Gravitational Index Descriptor 14.1352
PaDEL 3D GRAV-4 Gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 8037.0847
PaDEL 3D GRAV-5 Square root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 89.6498
PaDEL 3D GRAV-6 Cube root of gravitational index of all pairs of atoms (not just bonded pairs) Gravitational Index Descriptor 20.0309
PaDEL 3D GRAVH-1 Gravitational index - hydrogens included Gravitational Index Descriptor 3113.3193
PaDEL 3D GRAVH-2 Square root of hydrogen-included gravitational index Gravitational Index Descriptor 55.7971
PaDEL 3D GRAVH-3 Cube root of hydrogen-included gravitational index Gravitational Index Descriptor 14.6019
PaDEL 3D Ke K global shape index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.3967
PaDEL 3D Ki K global shape index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.4036
PaDEL 3D Km K global shape index / weighted by relative mass PaDEL WHIM Descriptor 0.3866
PaDEL 3D Kp K global shape index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.4619
PaDEL 3D Ks K global shape index / weighted by relative I-state PaDEL WHIM Descriptor 0.3949
PaDEL 3D Ku K global shape index / unweighted PaDEL WHIM Descriptor 0.4141
PaDEL 3D Kv K global shape index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.4429
PaDEL 3D L1e 1st component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 9.626
PaDEL 3D L1i 1st component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 10.0033
PaDEL 3D L1m 1st component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 7.9794
PaDEL 3D L1p 1st component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 9.4346
PaDEL 3D L1s 1st component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 9.6471
PaDEL 3D L1u 1st component size directional WHIM index / unweighted PaDEL WHIM Descriptor 9.9308
PaDEL 3D L1v 1st component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 8.9182
PaDEL 3D L2e 2nd component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 4.3086
PaDEL 3D L2i 2nd component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 4.4406
PaDEL 3D L2m 2nd component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 3.5207
PaDEL 3D L2p 2nd component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 3.5408
PaDEL 3D L2s 2nd component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 4.3318
PaDEL 3D L2u 2nd component size directional WHIM index / unweighted PaDEL WHIM Descriptor 4.2722
PaDEL 3D L2v 2nd component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 3.4674
PaDEL 3D L3e 3rd component size directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 2.1686
PaDEL 3D L3i 3rd component size directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 2.1614
PaDEL 3D L3m 3rd component size directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 1.9997
PaDEL 3D L3p 3rd component size directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 1.7378
PaDEL 3D L3s 3rd component size directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 2.1917
PaDEL 3D L3u 3rd component size directional WHIM index / unweighted PaDEL WHIM Descriptor 2.0929
PaDEL 3D L3v 3rd component size directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 1.8022
PaDEL 3D LOBMAX The maximum L/B ratio Length Over Breadth Descriptor 1.3982
PaDEL 3D LOBMIN The L/B ratio for the rotation that results in the minimum area Length Over Breadth Descriptor 1.3373
PaDEL 3D MOMI-R Radius of gyration Moment Of Inertia Descriptor 7.305
PaDEL 3D MOMI-X Moment of inertia along X axis Moment Of Inertia Descriptor 5234.5678
PaDEL 3D MOMI-XY X/Y Moment Of Inertia Descriptor 1.1404
PaDEL 3D MOMI-XZ X/Z Moment Of Inertia Descriptor 2.1081
PaDEL 3D MOMI-Y Moment of inertia along Y axis Moment Of Inertia Descriptor 4590.2608
PaDEL 3D MOMI-YZ Y/Z Moment Of Inertia Descriptor 1.8486
PaDEL 3D MOMI-Z Moment of inertia along Z axis Moment Of Inertia Descriptor 2483.0433
PaDEL 3D P1e 1st component shape directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.5978
PaDEL 3D P1i 1st component shape directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.6024
PaDEL 3D P1m 1st component shape directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.5911
PaDEL 3D P1p 1st component shape directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.6412
PaDEL 3D P1s 1st component shape directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.5966
PaDEL 3D P1u 1st component shape directional WHIM index / unweighted PaDEL WHIM Descriptor 0.6094
PaDEL 3D P1v 1st component shape directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.6286
PaDEL 3D P2e 2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 0.2676
PaDEL 3D P2i 2nd component shape directional WHIM index / weighted by relative first ionization potential PaDEL WHIM Descriptor 0.2674
PaDEL 3D P2m 2nd component shape directional WHIM index / weighted by relative mass PaDEL WHIM Descriptor 0.2608
PaDEL 3D P2p 2nd component shape directional WHIM index / weighted by relative polarizabilities PaDEL WHIM Descriptor 0.2407
PaDEL 3D P2s 2nd component shape directional WHIM index / weighted by relative I-state PaDEL WHIM Descriptor 0.2679
PaDEL 3D P2u 2nd component shape directional WHIM index / unweighted PaDEL WHIM Descriptor 0.2622
PaDEL 3D P2v 2nd component shape directional WHIM index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 0.2444
PaDEL 3D PNSA-1 Partial negative surface area -- sum of surface area on negative parts of molecule CPSADescriptor 282.1283
PaDEL 3D PNSA-2 Partial negative surface area * total negative charge on the molecule CPSADescriptor -1089.1054
PaDEL 3D PNSA-3 Charge weighted partial negative surface area CPSADescriptor -75.4642
PaDEL 3D PPSA-1 Partial positive surface area -- sum of surface area on positive parts of molecule CPSADescriptor 445.9216
PaDEL 3D PPSA-2 Partial positive surface area * total positive charge on the molecule CPSADescriptor 1721.3997
PaDEL 3D PPSA-3 Charge weighted partial positive surface area CPSADescriptor 45.6354
PaDEL 3D RDF100e Radial distribution function - 100 / weighted by relative Sanderson electronegativities RDFDescriptor 10.9956
PaDEL 3D RDF100i Radial distribution function - 100 / weighted by relative first ionization potential RDFDescriptor 14.7542
PaDEL 3D RDF100m Radial distribution function - 100 / weighted by relative mass RDFDescriptor 1.7649
PaDEL 3D RDF100p Radial distribution function - 100 / weighted by relative polarizabilities RDFDescriptor 3.8457
PaDEL 3D RDF100s Radial distribution function - 100 / weighted by relative I-state RDFDescriptor 10.1987
PaDEL 3D RDF100u Radial distribution function - 100 / unweighted RDFDescriptor 11.1289
PaDEL 3D RDF100v Radial distribution function - 100 / weighted by relative van der Waals volumes RDFDescriptor 2.9759
PaDEL 3D RDF105e Radial distribution function - 105 / weighted by relative Sanderson electronegativities RDFDescriptor 5.9742
PaDEL 3D RDF105i Radial distribution function - 105 / weighted by relative first ionization potential RDFDescriptor 9.055
PaDEL 3D RDF105m Radial distribution function - 105 / weighted by relative mass RDFDescriptor 0.1791
PaDEL 3D RDF105p Radial distribution function - 105 / weighted by relative polarizabilities RDFDescriptor 1.1362
PaDEL 3D RDF105s Radial distribution function - 105 / weighted by relative I-state RDFDescriptor 4.2032
PaDEL 3D RDF105u Radial distribution function - 105 / unweighted RDFDescriptor 6.2815
PaDEL 3D RDF105v Radial distribution function - 105 / weighted by relative van der Waals volumes RDFDescriptor 0.663
PaDEL 3D RDF10e Radial distribution function - 010 / weighted by relative Sanderson electronegativities RDFDescriptor 15.2938
PaDEL 3D RDF10i Radial distribution function - 010 / weighted by relative first ionization potential RDFDescriptor 19.0484
PaDEL 3D RDF10m Radial distribution function - 010 / weighted by relative mass RDFDescriptor 1.3808
PaDEL 3D RDF10p Radial distribution function - 010 / weighted by relative polarizabilities RDFDescriptor 4.1927
PaDEL 3D RDF10s Radial distribution function - 010 / weighted by relative I-state RDFDescriptor 19.3652
PaDEL 3D RDF10u Radial distribution function - 010 / unweighted RDFDescriptor 14.0446
PaDEL 3D RDF10v Radial distribution function - 010 / weighted by relative van der Waals volumes RDFDescriptor 3.2559
PaDEL 3D RDF110e Radial distribution function - 110 / weighted by relative Sanderson electronegativities RDFDescriptor 3.7741
PaDEL 3D RDF110i Radial distribution function - 110 / weighted by relative first ionization potential RDFDescriptor 5.363
PaDEL 3D RDF110m Radial distribution function - 110 / weighted by relative mass RDFDescriptor 0.2144
PaDEL 3D RDF110p Radial distribution function - 110 / weighted by relative polarizabilities RDFDescriptor 1.2315
PaDEL 3D RDF110s Radial distribution function - 110 / weighted by relative I-state RDFDescriptor 2.3639
PaDEL 3D RDF110u Radial distribution function - 110 / unweighted RDFDescriptor 4.0925
PaDEL 3D RDF110v Radial distribution function - 110 / weighted by relative van der Waals volumes RDFDescriptor 0.7773
PaDEL 3D RDF115e Radial distribution function - 115 / weighted by relative Sanderson electronegativities RDFDescriptor 0.1202
PaDEL 3D RDF115i Radial distribution function - 115 / weighted by relative first ionization potential RDFDescriptor 0.1968
PaDEL 3D RDF115m Radial distribution function - 115 / weighted by relative mass RDFDescriptor 0.001
PaDEL 3D RDF115p Radial distribution function - 115 / weighted by relative polarizabilities RDFDescriptor 0.0215
PaDEL 3D RDF115s Radial distribution function - 115 / weighted by relative I-state RDFDescriptor 0.049
PaDEL 3D RDF115u Radial distribution function - 115 / unweighted RDFDescriptor 0.135
PaDEL 3D RDF115v Radial distribution function - 115 / weighted by relative van der Waals volumes RDFDescriptor 0.0099
PaDEL 3D RDF120e Radial distribution function - 120 / weighted by relative Sanderson electronegativities RDFDescriptor 1.7475
PaDEL 3D RDF120i Radial distribution function - 120 / weighted by relative first ionization potential RDFDescriptor 2.8604
PaDEL 3D RDF120m Radial distribution function - 120 / weighted by relative mass RDFDescriptor 0.0138
PaDEL 3D RDF120p Radial distribution function - 120 / weighted by relative polarizabilities RDFDescriptor 0.3127
PaDEL 3D RDF120s Radial distribution function - 120 / weighted by relative I-state RDFDescriptor 0.7125
PaDEL 3D RDF120u Radial distribution function - 120 / unweighted RDFDescriptor 1.9613
PaDEL 3D RDF120v Radial distribution function - 120 / weighted by relative van der Waals volumes RDFDescriptor 0.1439
PaDEL 3D RDF125e Radial distribution function - 125 / weighted by relative Sanderson electronegativities RDFDescriptor 3.223e-13
PaDEL 3D RDF125i Radial distribution function - 125 / weighted by relative first ionization potential RDFDescriptor 5.275e-13
PaDEL 3D RDF125m Radial distribution function - 125 / weighted by relative mass RDFDescriptor 2.548e-15
PaDEL 3D RDF125p Radial distribution function - 125 / weighted by relative polarizabilities RDFDescriptor 5.767e-14
PaDEL 3D RDF125s Radial distribution function - 125 / weighted by relative I-state RDFDescriptor 1.314e-13
PaDEL 3D RDF125u Radial distribution function - 125 / unweighted RDFDescriptor 3.617e-13
PaDEL 3D RDF125v Radial distribution function - 125 / weighted by relative van der Waals volumes RDFDescriptor 2.655e-14
PaDEL 3D RDF130e Radial distribution function - 130 / weighted by relative Sanderson electronegativities RDFDescriptor 1.347e-47
PaDEL 3D RDF130i Radial distribution function - 130 / weighted by relative first ionization potential RDFDescriptor 2.205e-47
PaDEL 3D RDF130m Radial distribution function - 130 / weighted by relative mass RDFDescriptor 1.065e-49
PaDEL 3D RDF130p Radial distribution function - 130 / weighted by relative polarizabilities RDFDescriptor 2.410e-48
PaDEL 3D RDF130s Radial distribution function - 130 / weighted by relative I-state RDFDescriptor 5.492e-48
PaDEL 3D RDF130u Radial distribution function - 130 / unweighted RDFDescriptor 1.512e-47
PaDEL 3D RDF130v Radial distribution function - 130 / weighted by relative van der Waals volumes RDFDescriptor 1.109e-48
PaDEL 3D RDF135e Radial distribution function - 135 / weighted by relative Sanderson electronegativities RDFDescriptor 1.093e-103
PaDEL 3D RDF135i Radial distribution function - 135 / weighted by relative first ionization potential RDFDescriptor 1.789e-103
PaDEL 3D RDF135m Radial distribution function - 135 / weighted by relative mass RDFDescriptor 8.641e-106
PaDEL 3D RDF135p Radial distribution function - 135 / weighted by relative polarizabilities RDFDescriptor 1.956e-104
PaDEL 3D RDF135s Radial distribution function - 135 / weighted by relative I-state RDFDescriptor 4.457e-104
PaDEL 3D RDF135u Radial distribution function - 135 / unweighted RDFDescriptor 1.227e-103
PaDEL 3D RDF135v Radial distribution function - 135 / weighted by relative van der Waals volumes RDFDescriptor 9.005e-105
PaDEL 3D RDF140e Radial distribution function - 140 / weighted by relative Sanderson electronegativities RDFDescriptor 1.722e-181
PaDEL 3D RDF140i Radial distribution function - 140 / weighted by relative first ionization potential RDFDescriptor 2.819e-181
PaDEL 3D RDF140m Radial distribution function - 140 / weighted by relative mass RDFDescriptor 1.362e-183
PaDEL 3D RDF140p Radial distribution function - 140 / weighted by relative polarizabilities RDFDescriptor 3.082e-182
PaDEL 3D RDF140s Radial distribution function - 140 / weighted by relative I-state RDFDescriptor 7.023e-182
PaDEL 3D RDF140u Radial distribution function - 140 / unweighted RDFDescriptor 1.933e-181
PaDEL 3D RDF140v Radial distribution function - 140 / weighted by relative van der Waals volumes RDFDescriptor 1.419e-182
PaDEL 3D RDF145e Radial distribution function - 145 / weighted by relative Sanderson electronegativities RDFDescriptor 5.267e-281
PaDEL 3D RDF145i Radial distribution function - 145 / weighted by relative first ionization potential RDFDescriptor 8.621e-281
PaDEL 3D RDF145m Radial distribution function - 145 / weighted by relative mass RDFDescriptor 4.163e-283
PaDEL 3D RDF145p Radial distribution function - 145 / weighted by relative polarizabilities RDFDescriptor 9.424e-282
PaDEL 3D RDF145s Radial distribution function - 145 / weighted by relative I-state RDFDescriptor 2.148e-281
PaDEL 3D RDF145u Radial distribution function - 145 / unweighted RDFDescriptor 5.911e-281
PaDEL 3D RDF145v Radial distribution function - 145 / weighted by relative van der Waals volumes RDFDescriptor 4.339e-282
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 22.076
PaDEL 3D RDF15i Radial distribution function - 015 / weighted by relative first ionization potential RDFDescriptor 22.1491
PaDEL 3D RDF15m Radial distribution function - 015 / weighted by relative mass RDFDescriptor 22.0687
PaDEL 3D RDF15p Radial distribution function - 015 / weighted by relative polarizabilities RDFDescriptor 18.5676
PaDEL 3D RDF15s Radial distribution function - 015 / weighted by relative I-state RDFDescriptor 24.7689
PaDEL 3D RDF15u Radial distribution function - 015 / unweighted RDFDescriptor 20.8129
PaDEL 3D RDF15v Radial distribution function - 015 / weighted by relative van der Waals volumes RDFDescriptor 19.4174
PaDEL 3D RDF20e Radial distribution function - 020 / weighted by relative Sanderson electronegativities RDFDescriptor 11.4936
PaDEL 3D RDF20i Radial distribution function - 020 / weighted by relative first ionization potential RDFDescriptor 15.4853
PaDEL 3D RDF20m Radial distribution function - 020 / weighted by relative mass RDFDescriptor 0.872
PaDEL 3D RDF20p Radial distribution function - 020 / weighted by relative polarizabilities RDFDescriptor 3.8084
PaDEL 3D RDF20s Radial distribution function - 020 / weighted by relative I-state RDFDescriptor 7.7106
PaDEL 3D RDF20u Radial distribution function - 020 / unweighted RDFDescriptor 11.7607
PaDEL 3D RDF20v Radial distribution function - 020 / weighted by relative van der Waals volumes RDFDescriptor 2.607
PaDEL 3D RDF25e Radial distribution function - 025 / weighted by relative Sanderson electronegativities RDFDescriptor 68.6427
PaDEL 3D RDF25i Radial distribution function - 025 / weighted by relative first ionization potential RDFDescriptor 76.053
PaDEL 3D RDF25m Radial distribution function - 025 / weighted by relative mass RDFDescriptor 42.564
PaDEL 3D RDF25p Radial distribution function - 025 / weighted by relative polarizabilities RDFDescriptor 38.2476
PaDEL 3D RDF25s Radial distribution function - 025 / weighted by relative I-state RDFDescriptor 100.2984
PaDEL 3D RDF25u Radial distribution function - 025 / unweighted RDFDescriptor 63.6876
PaDEL 3D RDF25v Radial distribution function - 025 / weighted by relative van der Waals volumes RDFDescriptor 38.6734
PaDEL 3D RDF30e Radial distribution function - 030 / weighted by relative Sanderson electronegativities RDFDescriptor 33.4878
PaDEL 3D RDF30i Radial distribution function - 030 / weighted by relative first ionization potential RDFDescriptor 36.6984
PaDEL 3D RDF30m Radial distribution function - 030 / weighted by relative mass RDFDescriptor 22.8499
PaDEL 3D RDF30p Radial distribution function - 030 / weighted by relative polarizabilities RDFDescriptor 13.5659
PaDEL 3D RDF30s Radial distribution function - 030 / weighted by relative I-state RDFDescriptor 91.5149
PaDEL 3D RDF30u Radial distribution function - 030 / unweighted RDFDescriptor 28.8198
PaDEL 3D RDF30v Radial distribution function - 030 / weighted by relative van der Waals volumes RDFDescriptor 14.9353
PaDEL 3D RDF35e Radial distribution function - 035 / weighted by relative Sanderson electronegativities RDFDescriptor 36.2607
PaDEL 3D RDF35i Radial distribution function - 035 / weighted by relative first ionization potential RDFDescriptor 45.1929
PaDEL 3D RDF35m Radial distribution function - 035 / weighted by relative mass RDFDescriptor 12.7562
PaDEL 3D RDF35p Radial distribution function - 035 / weighted by relative polarizabilities RDFDescriptor 14.7943
PaDEL 3D RDF35s Radial distribution function - 035 / weighted by relative I-state RDFDescriptor 40.3584
PaDEL 3D RDF35u Radial distribution function - 035 / unweighted RDFDescriptor 35.5837
PaDEL 3D RDF35v Radial distribution function - 035 / weighted by relative van der Waals volumes RDFDescriptor 13.2697
PaDEL 3D RDF40e Radial distribution function - 040 / weighted by relative Sanderson electronegativities RDFDescriptor 34.7046
PaDEL 3D RDF40i Radial distribution function - 040 / weighted by relative first ionization potential RDFDescriptor 41.3964
PaDEL 3D RDF40m Radial distribution function - 040 / weighted by relative mass RDFDescriptor 13.0089
PaDEL 3D RDF40p Radial distribution function - 040 / weighted by relative polarizabilities RDFDescriptor 15.8861
PaDEL 3D RDF40s Radial distribution function - 040 / weighted by relative I-state RDFDescriptor 37.3682
PaDEL 3D RDF40u Radial distribution function - 040 / unweighted RDFDescriptor 33.6586
PaDEL 3D RDF40v Radial distribution function - 040 / weighted by relative van der Waals volumes RDFDescriptor 14.3347
PaDEL 3D RDF45e Radial distribution function - 045 / weighted by relative Sanderson electronegativities RDFDescriptor 51.5794
PaDEL 3D RDF45i Radial distribution function - 045 / weighted by relative first ionization potential RDFDescriptor 60.176
PaDEL 3D RDF45m Radial distribution function - 045 / weighted by relative mass RDFDescriptor 24.9538
PaDEL 3D RDF45p Radial distribution function - 045 / weighted by relative polarizabilities RDFDescriptor 23.9932
PaDEL 3D RDF45s Radial distribution function - 045 / weighted by relative I-state RDFDescriptor 71.4048
PaDEL 3D RDF45u Radial distribution function - 045 / unweighted RDFDescriptor 48.466
PaDEL 3D RDF45v Radial distribution function - 045 / weighted by relative van der Waals volumes RDFDescriptor 23.3751
PaDEL 3D RDF50e Radial distribution function - 050 / weighted by relative Sanderson electronegativities RDFDescriptor 55.8644
PaDEL 3D RDF50i Radial distribution function - 050 / weighted by relative first ionization potential RDFDescriptor 65.6254
PaDEL 3D RDF50m Radial distribution function - 050 / weighted by relative mass RDFDescriptor 26.2259
PaDEL 3D RDF50p Radial distribution function - 050 / weighted by relative polarizabilities RDFDescriptor 22.6785
PaDEL 3D RDF50s Radial distribution function - 050 / weighted by relative I-state RDFDescriptor 92.8209
PaDEL 3D RDF50u Radial distribution function - 050 / unweighted RDFDescriptor 51.538
PaDEL 3D RDF50v Radial distribution function - 050 / weighted by relative van der Waals volumes RDFDescriptor 22.3956
PaDEL 3D RDF55e Radial distribution function - 055 / weighted by relative Sanderson electronegativities RDFDescriptor 36.1743
PaDEL 3D RDF55i Radial distribution function - 055 / weighted by relative first ionization potential RDFDescriptor 41.6333
PaDEL 3D RDF55m Radial distribution function - 055 / weighted by relative mass RDFDescriptor 15.9519
PaDEL 3D RDF55p Radial distribution function - 055 / weighted by relative polarizabilities RDFDescriptor 11.9294
PaDEL 3D RDF55s Radial distribution function - 055 / weighted by relative I-state RDFDescriptor 75.6739
PaDEL 3D RDF55u Radial distribution function - 055 / unweighted RDFDescriptor 31.7646
PaDEL 3D RDF55v Radial distribution function - 055 / weighted by relative van der Waals volumes RDFDescriptor 12.4162
PaDEL 3D RDF60e Radial distribution function - 060 / weighted by relative Sanderson electronegativities RDFDescriptor 56.0397
PaDEL 3D RDF60i Radial distribution function - 060 / weighted by relative first ionization potential RDFDescriptor 66.306
PaDEL 3D RDF60m Radial distribution function - 060 / weighted by relative mass RDFDescriptor 24.4394
PaDEL 3D RDF60p Radial distribution function - 060 / weighted by relative polarizabilities RDFDescriptor 20.5695
PaDEL 3D RDF60s Radial distribution function - 060 / weighted by relative I-state RDFDescriptor 94.2511
PaDEL 3D RDF60u Radial distribution function - 060 / unweighted RDFDescriptor 51.2911
PaDEL 3D RDF60v Radial distribution function - 060 / weighted by relative van der Waals volumes RDFDescriptor 20.4965
PaDEL 3D RDF65e Radial distribution function - 065 / weighted by relative Sanderson electronegativities RDFDescriptor 52.0599
PaDEL 3D RDF65i Radial distribution function - 065 / weighted by relative first ionization potential RDFDescriptor 62.0004
PaDEL 3D RDF65m Radial distribution function - 065 / weighted by relative mass RDFDescriptor 21.9329
PaDEL 3D RDF65p Radial distribution function - 065 / weighted by relative polarizabilities RDFDescriptor 17.7307
PaDEL 3D RDF65s Radial distribution function - 065 / weighted by relative I-state RDFDescriptor 110.4239
PaDEL 3D RDF65u Radial distribution function - 065 / unweighted RDFDescriptor 46.967
PaDEL 3D RDF65v Radial distribution function - 065 / weighted by relative van der Waals volumes RDFDescriptor 17.501
PaDEL 3D RDF70e Radial distribution function - 070 / weighted by relative Sanderson electronegativities RDFDescriptor 39.0346
PaDEL 3D RDF70i Radial distribution function - 070 / weighted by relative first ionization potential RDFDescriptor 47.8895
PaDEL 3D RDF70m Radial distribution function - 070 / weighted by relative mass RDFDescriptor 17.1559
PaDEL 3D RDF70p Radial distribution function - 070 / weighted by relative polarizabilities RDFDescriptor 15.6378
PaDEL 3D RDF70s Radial distribution function - 070 / weighted by relative I-state RDFDescriptor 62.6916
PaDEL 3D RDF70u Radial distribution function - 070 / unweighted RDFDescriptor 36.7579
PaDEL 3D RDF70v Radial distribution function - 070 / weighted by relative van der Waals volumes RDFDescriptor 15.0624
PaDEL 3D RDF75e Radial distribution function - 075 / weighted by relative Sanderson electronegativities RDFDescriptor 28.9689
PaDEL 3D RDF75i Radial distribution function - 075 / weighted by relative first ionization potential RDFDescriptor 34.7603
PaDEL 3D RDF75m Radial distribution function - 075 / weighted by relative mass RDFDescriptor 11.5218
PaDEL 3D RDF75p Radial distribution function - 075 / weighted by relative polarizabilities RDFDescriptor 11.1922
PaDEL 3D RDF75s Radial distribution function - 075 / weighted by relative I-state RDFDescriptor 45.3595
PaDEL 3D RDF75u Radial distribution function - 075 / unweighted RDFDescriptor 26.8134
PaDEL 3D RDF75v Radial distribution function - 075 / weighted by relative van der Waals volumes RDFDescriptor 10.7792
PaDEL 3D RDF80e Radial distribution function - 080 / weighted by relative Sanderson electronegativities RDFDescriptor 21.5515
PaDEL 3D RDF80i Radial distribution function - 080 / weighted by relative first ionization potential RDFDescriptor 27.5982
PaDEL 3D RDF80m Radial distribution function - 080 / weighted by relative mass RDFDescriptor 4.5086
PaDEL 3D RDF80p Radial distribution function - 080 / weighted by relative polarizabilities RDFDescriptor 6.2187
PaDEL 3D RDF80s Radial distribution function - 080 / weighted by relative I-state RDFDescriptor 27.7508
PaDEL 3D RDF80u Radial distribution function - 080 / unweighted RDFDescriptor 20.5205
PaDEL 3D RDF80v Radial distribution function - 080 / weighted by relative van der Waals volumes RDFDescriptor 5.3627
PaDEL 3D RDF85e Radial distribution function - 085 / weighted by relative Sanderson electronegativities RDFDescriptor 25.7542
PaDEL 3D RDF85i Radial distribution function - 085 / weighted by relative first ionization potential RDFDescriptor 33.9518
PaDEL 3D RDF85m Radial distribution function - 085 / weighted by relative mass RDFDescriptor 4.0561
PaDEL 3D RDF85p Radial distribution function - 085 / weighted by relative polarizabilities RDFDescriptor 7.4292
PaDEL 3D RDF85s Radial distribution function - 085 / weighted by relative I-state RDFDescriptor 30.1722
PaDEL 3D RDF85u Radial distribution function - 085 / unweighted RDFDescriptor 25.139
PaDEL 3D RDF85v Radial distribution function - 085 / weighted by relative van der Waals volumes RDFDescriptor 5.8208
PaDEL 3D RDF90e Radial distribution function - 090 / weighted by relative Sanderson electronegativities RDFDescriptor 5.8361
PaDEL 3D RDF90i Radial distribution function - 090 / weighted by relative first ionization potential RDFDescriptor 7.2559
PaDEL 3D RDF90m Radial distribution function - 090 / weighted by relative mass RDFDescriptor 1.172
PaDEL 3D RDF90p Radial distribution function - 090 / weighted by relative polarizabilities RDFDescriptor 2.171
PaDEL 3D RDF90s Radial distribution function - 090 / weighted by relative I-state RDFDescriptor 6.559
PaDEL 3D RDF90u Radial distribution function - 090 / unweighted RDFDescriptor 5.6289
PaDEL 3D RDF90v Radial distribution function - 090 / weighted by relative van der Waals volumes RDFDescriptor 1.7993
PaDEL 3D RDF95e Radial distribution function - 095 / weighted by relative Sanderson electronegativities RDFDescriptor 9.4492
PaDEL 3D RDF95i Radial distribution function - 095 / weighted by relative first ionization potential RDFDescriptor 12.2856
PaDEL 3D RDF95m Radial distribution function - 095 / weighted by relative mass RDFDescriptor 1.6174
PaDEL 3D RDF95p Radial distribution function - 095 / weighted by relative polarizabilities RDFDescriptor 2.6686
PaDEL 3D RDF95s Radial distribution function - 095 / weighted by relative I-state RDFDescriptor 11.4293
PaDEL 3D RDF95u Radial distribution function - 095 / unweighted RDFDescriptor 9.0684
PaDEL 3D RDF95v Radial distribution function - 095 / weighted by relative van der Waals volumes RDFDescriptor 2.1742
PaDEL 3D RHSA THSA / total molecular surface area CPSADescriptor 0.5219
PaDEL 3D RNCG Relative negative charge -- most negative charge / total negative charge CPSADescriptor 0.1014
PaDEL 3D RNCS Relative negative charge surface area -- most negative surface area * RNCG CPSADescriptor 1.7621
PaDEL 3D RPCG Relative positive charge -- most positive charge / total positive charge CPSADescriptor 0.0606
PaDEL 3D RPCS Relative positive charge surface area -- most positive surface area * RPCG CPSADescriptor 0.286
PaDEL 3D RPSA TPSA / total molecular surface area CPSADescriptor 0.4781
PaDEL 3D TDB10e 3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 65.2432
PaDEL 3D TDB10i 3D topological distance based autocorrelation - lag 10 / weighted by first ionization potential Autocorrelation3DDescriptor 1410.2738
PaDEL 3D TDB10m 3D topological distance based autocorrelation - lag 10 / weighted by mass Autocorrelation3DDescriptor 327.1401
PaDEL 3D TDB10p 3D topological distance based autocorrelation - lag 10 / weighted by polarizabilities Autocorrelation3DDescriptor 7.7927
PaDEL 3D TDB10r 3D topological distance based autocorrelation - lag 10 / weighted by covalent radius Autocorrelation3DDescriptor 2.0197
PaDEL 3D TDB10s 3D topological distance based autocorrelation - lag 10 / weighted by I-state Autocorrelation3DDescriptor 36.8867
PaDEL 3D TDB10u 3D topological distance based autocorrelation - lag 10 / unweighted Autocorrelation3DDescriptor 8.3453
PaDEL 3D TDB10v 3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1013.6667
PaDEL 3D TDB1e 3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 10.4099
PaDEL 3D TDB1i 3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential Autocorrelation3DDescriptor 187.7535
PaDEL 3D TDB1m 3D topological distance based autocorrelation - lag 1 / weighted by mass Autocorrelation3DDescriptor 142.1001
PaDEL 3D TDB1p 3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities Autocorrelation3DDescriptor 2.4262
PaDEL 3D TDB1r 3D topological distance based autocorrelation - lag 1 / weighted by covalent radius Autocorrelation3DDescriptor 0.5638
PaDEL 3D TDB1s 3D topological distance based autocorrelation - lag 1 / weighted by I-state Autocorrelation3DDescriptor 5.049
PaDEL 3D TDB1u 3D topological distance based autocorrelation - lag 1 / unweighted Autocorrelation3DDescriptor 1.2864
PaDEL 3D TDB1v 3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes Autocorrelation3DDescriptor 375.8847
PaDEL 3D TDB2e 3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 18.2171
PaDEL 3D TDB2i 3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential Autocorrelation3DDescriptor 339.7562
PaDEL 3D TDB2m 3D topological distance based autocorrelation - lag 2 / weighted by mass Autocorrelation3DDescriptor 236.4
PaDEL 3D TDB2p 3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities Autocorrelation3DDescriptor 3.9806
PaDEL 3D TDB2r 3D topological distance based autocorrelation - lag 2 / weighted by covalent radius Autocorrelation3DDescriptor 0.935
PaDEL 3D TDB2s 3D topological distance based autocorrelation - lag 2 / weighted by I-state Autocorrelation3DDescriptor 8.8104
PaDEL 3D TDB2u 3D topological distance based autocorrelation - lag 2 / unweighted Autocorrelation3DDescriptor 2.2786
PaDEL 3D TDB2v 3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes Autocorrelation3DDescriptor 613.6823
PaDEL 3D TDB3e 3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 25.5733
PaDEL 3D TDB3i 3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential Autocorrelation3DDescriptor 470.5351
PaDEL 3D TDB3m 3D topological distance based autocorrelation - lag 3 / weighted by mass Autocorrelation3DDescriptor 304.1717
PaDEL 3D TDB3p 3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities Autocorrelation3DDescriptor 4.9578
PaDEL 3D TDB3r 3D topological distance based autocorrelation - lag 3 / weighted by covalent radius Autocorrelation3DDescriptor 1.2144
PaDEL 3D TDB3s 3D topological distance based autocorrelation - lag 3 / weighted by I-state Autocorrelation3DDescriptor 14.1687
PaDEL 3D TDB3u 3D topological distance based autocorrelation - lag 3 / unweighted Autocorrelation3DDescriptor 3.1329
PaDEL 3D TDB3v 3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes Autocorrelation3DDescriptor 766.8602
PaDEL 3D TDB4e 3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 31.8213
PaDEL 3D TDB4i 3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential Autocorrelation3DDescriptor 604.6524
PaDEL 3D TDB4m 3D topological distance based autocorrelation - lag 4 / weighted by mass Autocorrelation3DDescriptor 340.4973
PaDEL 3D TDB4p 3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities Autocorrelation3DDescriptor 5.2899
PaDEL 3D TDB4r 3D topological distance based autocorrelation - lag 4 / weighted by covalent radius Autocorrelation3DDescriptor 1.352
PaDEL 3D TDB4s 3D topological distance based autocorrelation - lag 4 / weighted by I-state Autocorrelation3DDescriptor 20.6083
PaDEL 3D TDB4u 3D topological distance based autocorrelation - lag 4 / unweighted Autocorrelation3DDescriptor 3.8752
PaDEL 3D TDB4v 3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes Autocorrelation3DDescriptor 813.7804
PaDEL 3D TDB5e 3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 39.6894
PaDEL 3D TDB5i 3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential Autocorrelation3DDescriptor 762.1362
PaDEL 3D TDB5m 3D topological distance based autocorrelation - lag 5 / weighted by mass Autocorrelation3DDescriptor 363.6485
PaDEL 3D TDB5p 3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities Autocorrelation3DDescriptor 5.8876
PaDEL 3D TDB5r 3D topological distance based autocorrelation - lag 5 / weighted by covalent radius Autocorrelation3DDescriptor 1.5418
PaDEL 3D TDB5s 3D topological distance based autocorrelation - lag 5 / weighted by I-state Autocorrelation3DDescriptor 27.8602
PaDEL 3D TDB5u 3D topological distance based autocorrelation - lag 5 / unweighted Autocorrelation3DDescriptor 4.756
PaDEL 3D TDB5v 3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes Autocorrelation3DDescriptor 887.7897
PaDEL 3D TDB6e 3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 45.9497
PaDEL 3D TDB6i 3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential Autocorrelation3DDescriptor 915.2789
PaDEL 3D TDB6m 3D topological distance based autocorrelation - lag 6 / weighted by mass Autocorrelation3DDescriptor 342.0277
PaDEL 3D TDB6p 3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities Autocorrelation3DDescriptor 6.266
PaDEL 3D TDB6r 3D topological distance based autocorrelation - lag 6 / weighted by covalent radius Autocorrelation3DDescriptor 1.6496
PaDEL 3D TDB6s 3D topological distance based autocorrelation - lag 6 / weighted by I-state Autocorrelation3DDescriptor 28.0717
PaDEL 3D TDB6u 3D topological distance based autocorrelation - lag 6 / unweighted Autocorrelation3DDescriptor 5.595
PaDEL 3D TDB6v 3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes Autocorrelation3DDescriptor 915.0715
PaDEL 3D TDB7e 3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 51.389
PaDEL 3D TDB7i 3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential Autocorrelation3DDescriptor 1063.8041
PaDEL 3D TDB7m 3D topological distance based autocorrelation - lag 7 / weighted by mass Autocorrelation3DDescriptor 346.7855
PaDEL 3D TDB7p 3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities Autocorrelation3DDescriptor 6.6443
PaDEL 3D TDB7r 3D topological distance based autocorrelation - lag 7 / weighted by covalent radius Autocorrelation3DDescriptor 1.74
PaDEL 3D TDB7s 3D topological distance based autocorrelation - lag 7 / weighted by I-state Autocorrelation3DDescriptor 30.1015
PaDEL 3D TDB7u 3D topological distance based autocorrelation - lag 7 / unweighted Autocorrelation3DDescriptor 6.3671
PaDEL 3D TDB7v 3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes Autocorrelation3DDescriptor 945.1415
PaDEL 3D TDB8e 3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 57.6875
PaDEL 3D TDB8i 3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential Autocorrelation3DDescriptor 1195.5575
PaDEL 3D TDB8m 3D topological distance based autocorrelation - lag 8 / weighted by mass Autocorrelation3DDescriptor 337.8507
PaDEL 3D TDB8p 3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities Autocorrelation3DDescriptor 7.5445
PaDEL 3D TDB8r 3D topological distance based autocorrelation - lag 8 / weighted by covalent radius Autocorrelation3DDescriptor 1.9302
PaDEL 3D TDB8s 3D topological distance based autocorrelation - lag 8 / weighted by I-state Autocorrelation3DDescriptor 30.7568
PaDEL 3D TDB8u 3D topological distance based autocorrelation - lag 8 / unweighted Autocorrelation3DDescriptor 7.2323
PaDEL 3D TDB8v 3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes Autocorrelation3DDescriptor 1031.7393
PaDEL 3D TDB9e 3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities Autocorrelation3DDescriptor 60.701
PaDEL 3D TDB9i 3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential Autocorrelation3DDescriptor 1327.1138
PaDEL 3D TDB9m 3D topological distance based autocorrelation - lag 9 / weighted by mass Autocorrelation3DDescriptor 320.9607
PaDEL 3D TDB9p 3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities Autocorrelation3DDescriptor 7.452
PaDEL 3D TDB9r 3D topological distance based autocorrelation - lag 9 / weighted by covalent radius Autocorrelation3DDescriptor 1.8905
PaDEL 3D TDB9s 3D topological distance based autocorrelation - lag 9 / weighted by I-state Autocorrelation3DDescriptor 28.8266
PaDEL 3D TDB9u 3D topological distance based autocorrelation - lag 9 / unweighted Autocorrelation3DDescriptor 7.8663
PaDEL 3D TDB9v 3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes Autocorrelation3DDescriptor 980.7231
PaDEL 3D THSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 CPSADescriptor 379.9599
PaDEL 3D TPSA Topological polar surface area Molecular property descriptor 348.0901
PaDEL 3D TPSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSADescriptor 348.0901
PaDEL 3D Te T total size index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 16.1032
PaDEL 3D Ti T total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 16.6053
PaDEL 3D Tm T total size index / weighted by relative mass PaDEL WHIM Descriptor 13.4998
PaDEL 3D Tp T total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 14.7131
PaDEL 3D Ts T total size index / weighted by relative I-state PaDEL WHIM Descriptor 16.1705
PaDEL 3D Tu T total size index / unweighted PaDEL WHIM Descriptor 16.2959
PaDEL 3D Tv T total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 14.1878
PaDEL 3D Ve V total size index / weighted by relative Sanderson electronegativities PaDEL WHIM Descriptor 177.7385
PaDEL 3D Vi V total size index / weighted by relative first ionization potential PaDEL WHIM Descriptor 188.2559
PaDEL 3D Vm V total size index / weighted by relative mass PaDEL WHIM Descriptor 120.7674
PaDEL 3D Vp V total size index / weighted by relative polarizabilities PaDEL WHIM Descriptor 128.7181
PaDEL 3D Vs V total size index / weighted by relative I-state PaDEL WHIM Descriptor 180.1847
PaDEL 3D Vu V total size index / unweighted PaDEL WHIM Descriptor 177.2399
PaDEL 3D Vv V total size index / weighted by relative van der Waals volumes PaDEL WHIM Descriptor 123.1625
PaDEL 3D WNSA-1 PNSA-1 * total molecular surface area /1000 CPSADescriptor 205.4035
PaDEL 3D WNSA-2 PNSA-2 * total molecular surface area / 1000 CPSADescriptor -792.9232
PaDEL 3D WNSA-3 PNSA-3 * total molecular surface area / 1000 CPSADescriptor -54.9417
PaDEL 3D WPSA-1 PPSA-1 * total molecular surface area / 1000 CPSADescriptor 324.6532
PaDEL 3D WPSA-2 PPSA-2 * total molecular surface area /1000 CPSADescriptor 1253.265
PaDEL 3D WPSA-3 PPSA-3 * total molecular surface area / 1000 CPSADescriptor 33.2248
PaDEL 3D geomDiameter Geometrical diameter (maximum geometric eccentricity) PaDEL Petitjean Shape Index Descriptor 11.9591
PaDEL 3D geomRadius Geometrical radius (minimum geometric eccentricity) PaDEL Petitjean Shape Index Descriptor 6.111
PaDEL 3D geomShape Petitjean geometric shape index PaDEL Petitjean Shape Index Descriptor 0.957
RDKit 2D Asphericity Molecular asphericity Geometrical descriptor 0.2838
RDKit 2D BalabanJ Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982). Topological descriptor 2.1062
RDKit 2D BertzCT A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981). Topological descriptor 1144.4784
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 24.7816
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 17.974
RDKit 2D Chi0v From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 17.974
RDKit 2D Chi1 From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 15.2
RDKit 2D Chi1n Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991). Connectivity descriptor 10.0786
RDKit 2D Chi1v From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 10.0786
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 9.0596
RDKit 2D Chi2v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 9.0596
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 7.0347
RDKit 2D Chi3v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 7.0347
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 5.5972
RDKit 2D Chi4v From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991) Connectivity descriptor 5.5972
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 81.0714
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 45.0228
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 11.1269
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 0
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 0
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 44.1181
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 0
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 0
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 0
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 5.7337
RDKit 2D Eccentricity Molecular eccentricity Geometrical descriptor 0.9355
RDKit 2D ExactMolWt The molecule's exact molecular weight. Molecular property descriptor 460.1482
RDKit 2D FpDensityMorgan1 Morgan fingerprint density Topological descriptor 1.1212
RDKit 2D FpDensityMorgan2 Morgan fingerprint density Topological descriptor 1.7273
RDKit 2D FpDensityMorgan3 Morgan fingerprint density Topological descriptor 2.2727
RDKit 2D FractionCSP3 The fraction of C atoms that are SP3 hybridized. Constitutional descriptor 0.4091
RDKit 2D HallKierAlpha The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991). Topological descriptor -3.25
RDKit 2D HeavyAtomCount Number of heavy atoms of a molecule. Constitutional descriptor 33
RDKit 2D HeavyAtomMolWt The average molecular weight of the molecule ignoring hydrogens Constitutional descriptor 436.247
RDKit 2D InertialShapeFactor Inertial shape factor Geometrical descriptor 0.0004
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 2.7008
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 11236188.5758
RDKit 2D Kappa1 Hall-Kier Kappa1 value Topological descriptor 22.9266
RDKit 2D Kappa2 Hall-Kier Kappa2 value Topological descriptor 6.8744
RDKit 2D Kappa3 Hall-Kier Kappa2 value Topological descriptor 2.6119
RDKit 2D LabuteASA Labute's Approximate Surface Area (ASA from MOE) MOE-type descriptor 187.2235
RDKit 2D MaxAbsEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 13.6862
RDKit 2D MaxAbsPartialCharge Returns molecular charge descriptors Topological descriptor 0.5077
RDKit 2D MaxEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 13.6862
RDKit 2D MaxPartialCharge Returns molecular charge descriptors Topological descriptor 0.2554
RDKit 2D MinAbsEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor 0.0066
RDKit 2D MinAbsPartialCharge Returns molecular charge descriptors Topological descriptor 0.2554
RDKit 2D MinEStateIndex Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991) Topological descriptor -3.0234
RDKit 2D MinPartialCharge Returns molecular charge descriptors Topological descriptor -0.5077
RDKit 2D MolLogP Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999) Molecular property descriptor -1.4002
RDKit 2D MolMR Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999) Molecular property descriptor 111.5012
RDKit 2D MolWt The average molecular weight of the molecule Molecular property descriptor 460.439
RDKit 2D NHOHCount Number of NHs or OHs Constitutional descriptor 8
RDKit 2D NOCount Number of Nitrogens and Oxygens Constitutional descriptor 11
RDKit 2D NPR1 Normalized principal moments ratio 1 Geometrical descriptor 0.3533
RDKit 2D NPR2 Normalized principal moments ratio 2 Geometrical descriptor 0.8651
RDKit 2D NumAliphaticCarbocycles The number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule Constitutional descriptor 3
RDKit 2D NumAliphaticHeterocycles The number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule Constitutional descriptor 0
RDKit 2D NumAliphaticRings The number of aliphatic (containing at least one non-aromatic bond) rings for a molecule Constitutional descriptor 3
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 0
RDKit 2D NumAromaticRings The number of aromatic rings for a molecule Constitutional descriptor 1
RDKit 2D NumHAcceptors Number of Hydrogen Bond Acceptors Constitutional descriptor 10
RDKit 2D NumHDonors Number of Hydrogen Bond Donors Constitutional descriptor 7
RDKit 2D NumHeteroatoms Number of Heteroatoms Constitutional descriptor 11
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 1
RDKit 2D NumSaturatedHeterocycles The number of saturated heterocycles for a molecule Constitutional descriptor 0
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 176
RDKit 2D PBF Plane of Best Fit Geometrical descriptor 1.059
RDKit 2D PEOE_VSA1 MOE Charge VSA Descriptor 1 MOE-type descriptor 36.3728
RDKit 2D PEOE_VSA10 MOE Charge VSA Descriptor 10 MOE-type descriptor 22.8409
RDKit 2D PEOE_VSA11 MOE Charge VSA Descriptor 11 MOE-type descriptor 11.3843
RDKit 2D PEOE_VSA12 MOE Charge VSA Descriptor 12 MOE-type descriptor 5.7832
RDKit 2D PEOE_VSA13 MOE Charge VSA Descriptor 13 MOE-type descriptor 5.9072
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 19.2835
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 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 12.1327
RDKit 2D PEOE_VSA7 MOE Charge VSA Descriptor 7 MOE-type descriptor 32.6489
RDKit 2D PEOE_VSA8 MOE Charge VSA Descriptor 8 MOE-type descriptor 0
RDKit 2D PEOE_VSA9 MOE Charge VSA Descriptor 9 MOE-type descriptor 40.7192
RDKit 2D PMI1 First Principal moment of Inertia Geometrical descriptor 2191.4282
RDKit 2D PMI2 Second Principal moment of Inertia Geometrical descriptor 5365.9141
RDKit 2D PMI3 Third Principal moment of Inertia Geometrical descriptor 6202.4774
RDKit 2D RadiusOfGyration Radius of gyration Geometrical descriptor 3.8655
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 45.0228
RDKit 2D SMR_VSA10 MOE MR VSA Descriptor 10 MOE-type descriptor 23.2328
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 4.8999
RDKit 2D SMR_VSA4 MOE MR VSA Descriptor 4 MOE-type descriptor 17.5695
RDKit 2D SMR_VSA5 MOE MR VSA Descriptor 5 MOE-type descriptor 30.2716
RDKit 2D SMR_VSA6 MOE MR VSA Descriptor 6 MOE-type descriptor 14.0953
RDKit 2D SMR_VSA7 MOE MR VSA Descriptor 7 MOE-type descriptor 46.2314
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 5.7337
RDKit 2D SlogP_VSA10 MOE logP VSA Descriptor 10 MOE-type descriptor 0
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 84.8549
RDKit 2D SlogP_VSA3 MOE logP VSA Descriptor 3 MOE-type descriptor 19.9847
RDKit 2D SlogP_VSA4 MOE logP VSA Descriptor 4 MOE-type descriptor 11.8358
RDKit 2D SlogP_VSA5 MOE logP VSA Descriptor 5 MOE-type descriptor 18.0506
RDKit 2D SlogP_VSA6 MOE logP VSA Descriptor 6 MOE-type descriptor 35.1045
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 5.7592
RDKit 2D SlogP_VSA9 MOE logP VSA Descriptor 9 MOE-type descriptor 0
RDKit 2D SpherocityIndex Molecular spherocity Index Geometrical descriptor 0.294
RDKit 2D TPSA Topological polar surface area Molecular property descriptor 201.85
RDKit 2D TPSA Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 CPSADescriptor 201.85
RDKit 2D VSA_EState1 VSA EState Descriptor 1 MOE-type descriptor 0
RDKit 2D VSA_EState10 VSA EState Descriptor 10 MOE-type descriptor 0
RDKit 2D VSA_EState2 VSA EState Descriptor 2 MOE-type descriptor 39.9304
RDKit 2D VSA_EState3 VSA EState Descriptor 3 MOE-type descriptor 66.3345
RDKit 2D VSA_EState4 VSA EState Descriptor 4 MOE-type descriptor -1.7751
RDKit 2D VSA_EState5 VSA EState Descriptor 5 MOE-type descriptor -9.6708
RDKit 2D VSA_EState6 VSA EState Descriptor 6 MOE-type descriptor 2.5016
RDKit 2D VSA_EState7 VSA EState Descriptor 7 MOE-type descriptor -1.872
RDKit 2D VSA_EState8 VSA EState Descriptor 8 MOE-type descriptor 1.2531
RDKit 2D VSA_EState9 VSA EState Descriptor 9 MOE-type descriptor 2.7983
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 5
RDKit 2D fr_Al_OH_noTert Number of aliphatic hydroxyl groups excluding tert-OH Constitutional descriptor 3
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 0
RDKit 2D fr_Ar_NH Number of aromatic amines Constitutional descriptor 0
RDKit 2D fr_Ar_OH Number of aromatic hydroxyl groups Constitutional descriptor 1
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 3
RDKit 2D fr_C_O_noCOO Number of carbonyl O, excluding COOH Constitutional descriptor 3
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 1
RDKit 2D fr_NH1 Number of Secondary amines Constitutional descriptor 0
RDKit 2D fr_NH2 Number of Primary amines Constitutional descriptor 1
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 1
RDKit 2D fr_amidine Number of amidine groups Constitutional descriptor 0
RDKit 2D fr_aniline Number of anilines Constitutional descriptor 0
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 3
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 0
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 2
RDKit 2D fr_ketone_Topliss Number of ketones excluding diaryl, a,b-unsat. Constitutional descriptor 2
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 1
RDKit 2D fr_phenol_noOrthoHbond Number of phenolic OH excluding ortho intramolecular Hbond substituents Constitutional descriptor 1
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 0
RDKit 2D fr_priamide Number of primary amides Constitutional descriptor 1
RDKit 2D fr_prisulfonamd Number of primary sulfonamides Constitutional descriptor 0
RDKit 2D fr_pyridine Number of pyridine rings Constitutional descriptor 0
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 0.2573
⇧
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.