Molecular Properties | |
SMILES: | O=C(O)C(CCl)n1ccn(C(CCl)C(=O)O)c1=[Au+]Cl |
MW: | 511.94 |
Fraction sp3: | 0.44 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 84.46 |
cLogP: | 1.79 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
contains_metal
halogen_heteroatom
Halogen-bonded heteroatoms
Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca
Filter9_metal
too many COOH groups (>1)
unacceptable atoms
Beta halo carbonyl
Alkyl Halide
Undesirable_Elements_Salts
MAR-TRE-d3c2bf0e-22
0.658
MAR-TRE-d3c2bf0e-26
0.641
MAR-TRE-d3c2bf0e-28
0.610
MAR-TRE-d3c2bf0e-46
0.610
MAR-TRE-d3c2bf0e-45
0.595
MAR-TRE-d3c2bf0e-11
0.542
MAR-TRE-d3c2bf0e-14
0.537
MAR-TRE-d3c2bf0e-74
0.489
MAR-TRE-d3c2bf0e-12
0.472
MAR-TRE-d3c2bf0e-40
0.465
MAR-TRE-d3c2bf0e-25
0.463
MAR-TRE-4f39ef4a-89
0.442
MAR-TRE-d3c2bf0e-43
0.422
MAR-TRE-4f39ef4a-78
0.415
MAR-TRE-4f39ef4a-61
0.400
MAR-TRE-4f39ef4a-86
0.400
MAR-TRE-4f39ef4a-62
0.393
MAR-TRE-4f39ef4a-21
0.390
MAR-TRE-4f39ef4a-40
0.386
MAR-TRE-4f39ef4a-32
0.386
MAR-TRE-4f39ef4a-35
0.386
MAR-TRE-d3c2bf0e-39
0.385
MAR-TRE-4f39ef4a-44
0.379
MAR-TRE-4f39ef4a-48
0.379
MAR-TRE-4f39ef4a-54
0.379
MAR-TRE-d3c2bf0e-50
0.375
MAR-TRE-d3c2bf0e-80
0.375
MAR-TRE-4f39ef4a-68
0.373
MAR-TRE-4f39ef4a-67
0.373
MAR-TRE-d3c2bf0e-71
0.370
MAR-TRE-4f39ef4a-11
0.367
MAR-TRE-4f39ef4a-10
0.361
MAR-TRE-d3c2bf0e-33
0.360
MAR-TRE-d3c2bf0e-60
0.360
MAR-TRE-4f39ef4a-13
0.355
MAR-TRE-4f39ef4a-30
0.355
MAR-TRE-4f39ef4a-24
0.349
MAR-TRE-4f39ef4a-29
0.349
MAR-TRE-d3c2bf0e-37
0.349
MAR-TRE-4f39ef4a-59
0.339
MAR-TRE-d3c2bf0e-58
0.326
MAR-TRE-d3c2bf0e-18
0.326
MAR-TRE-4f39ef4a-90
0.323
MAR-TRE-d3c2bf0e-78
0.317
MAR-TRE-4f39ef4a-66
0.316
MAR-TRE-4f39ef4a-5
0.314
MAR-TRE-4f39ef4a-63
0.312
MAR-TRE-d3c2bf0e-65
0.312
MAR-TRE-d3c2bf0e-61
0.306
MAR-TRE-d3c2bf0e-77
0.306
MAR-TRE-4f39ef4a-50
0.306
MAR-TRE-4f39ef4a-51
0.306
MAR-TRE-4f39ef4a-88
0.305
MAR-TRE-d3c2bf0e-56
0.302
MAR-TRE-4f39ef4a-31
0.301
MAR-TRE-4f39ef4a-57
0.301
MAR-TRE-d3c2bf0e-67
0.298
MAR-TRE-d3c2bf0e-9
0.298
MAR-TRE-4f39ef4a-26
0.297
MAR-TRE-d3c2bf0e-30
0.294
MAR-TRE-d3c2bf0e-52
0.294
MAR-TRE-4f39ef4a-52
0.292
MAR-TRE-d3c2bf0e-81
0.292
MAR-TRE-4f39ef4a-34
0.289
MAR-TRE-d3c2bf0e-63
0.289
MAR-TRE-d3c2bf0e-73
0.288
MAR-TRE-d3c2bf0e-4
0.288
MAR-TRE-d3c2bf0e-59
0.288
MAR-TRE-4f39ef4a-83
0.288
MAR-TRE-d3c2bf0e-35
0.286
MAR-TRE-4f39ef4a-53
0.286
MAR-TRE-4f39ef4a-6
0.286
MAR-TRE-d3c2bf0e-8
0.283
MAR-TRE-4f39ef4a-74
0.281
MAR-TRE-4f39ef4a-69
0.279
MAR-TRE-d3c2bf0e-76
0.277
MAR-TRE-d3c2bf0e-15
0.275
MAR-TRE-4f39ef4a-15
0.274
MAR-TRE-d3c2bf0e-42
0.273
MAR-TRE-d3c2bf0e-6
0.271
MAR-TRE-d3c2bf0e-5
0.268
MAR-TRE-d3c2bf0e-20
0.264
MAR-TRE-d3c2bf0e-3
0.263
MAR-TRE-4f39ef4a-23
0.258
MAR-TRE-d3c2bf0e-38
0.255
MAR-TRE-d3c2bf0e-48
0.255
MAR-TRE-4f39ef4a-75
0.254
MAR-TRE-d3c2bf0e-53
0.254
MAR-TRE-d3c2bf0e-79
0.250
MAR-TRE-d3c2bf0e-36
0.250
MAR-TRE-4f39ef4a-45
0.250
MAR-TRE-4f39ef4a-80
0.250
MAR-TRE-4f39ef4a-9
0.250
MAR-TRE-4f39ef4a-25
0.247
MAR-TRE-d3c2bf0e-1
0.246
MAR-TRE-d3c2bf0e-82
0.245
MAR-TRE-4f39ef4a-18
0.243
MAR-TRE-4f39ef4a-27
0.242
MAR-TRE-4f39ef4a-12
0.242
MAR-TRE-d3c2bf0e-29
0.241