Molecular Properties | |
SMILES: | O=C(O)Cn1ccn(CC(=O)O)c1=[Au+]Cl |
MW: | 415.98 |
Fraction sp3: | 0.29 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 84.46 |
cLogP: | 0.23 |
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
Undesirable_Elements_Salts
MAR-TRE-d3c2bf0e-65
0.553
MAR-TRE-d3c2bf0e-73
0.500
MAR-TRE-d3c2bf0e-79
0.467
MAR-TRE-d3c2bf0e-29
0.447
MAR-TRE-d3c2bf0e-63
0.421
MAR-TRE-d3c2bf0e-42
0.404
MAR-TRE-d3c2bf0e-76
0.400
MAR-TRE-d3c2bf0e-59
0.400
MAR-TRE-d3c2bf0e-77
0.395
MAR-TRE-d3c2bf0e-72
0.395
MAR-TRE-d3c2bf0e-78
0.389
MAR-TRE-d3c2bf0e-81
0.381
MAR-TRE-d3c2bf0e-52
0.378
MAR-TRE-d3c2bf0e-1
0.367
MAR-TRE-d3c2bf0e-43
0.364
MAR-TRE-d3c2bf0e-18
0.359
MAR-TRE-d3c2bf0e-67
0.357
MAR-TRE-d3c2bf0e-82
0.357
MAR-TRE-d3c2bf0e-58
0.357
MAR-TRE-d3c2bf0e-36
0.356
MAR-TRE-4f39ef4a-6
0.351
MAR-TRE-d3c2bf0e-44
0.349
MAR-TRE-d3c2bf0e-22
0.341
MAR-TRE-d3c2bf0e-45
0.340
MAR-TRE-d3c2bf0e-3
0.333
MAR-TRE-d3c2bf0e-26
0.333
MAR-TRE-d3c2bf0e-25
0.333
MAR-TRE-d3c2bf0e-75
0.333
MAR-TRE-d3c2bf0e-15
0.326
MAR-TRE-d3c2bf0e-9
0.326
MAR-TRE-4f39ef4a-75
0.321
MAR-TRE-d3c2bf0e-11
0.321
MAR-TRE-d3c2bf0e-28
0.319
MAR-TRE-d3c2bf0e-46
0.319
MAR-TRE-d3c2bf0e-49
0.318
MAR-TRE-d3c2bf0e-62
0.314
MAR-TRE-d3c2bf0e-23
0.312
MAR-TRE-d3c2bf0e-47
0.312
MAR-TRE-d3c2bf0e-14
0.311
MAR-TRE-d3c2bf0e-40
0.311
MAR-TRE-d3c2bf0e-38
0.310
MAR-TRE-d3c2bf0e-17
0.308
MAR-TRE-d3c2bf0e-8
0.306
MAR-TRE-d3c2bf0e-21
0.306
MAR-TRE-4f39ef4a-88
0.304
MAR-TRE-4f39ef4a-12
0.304
MAR-TRE-d3c2bf0e-13
0.300
MAR-TRE-d3c2bf0e-53
0.296
MAR-TRE-4f39ef4a-16
0.292
MAR-TRE-d3c2bf0e-41
0.292
MAR-TRE-d3c2bf0e-50
0.292
MAR-TRE-d3c2bf0e-80
0.292
MAR-TRE-d3c2bf0e-10
0.291
MAR-TRE-4f39ef4a-80
0.291
MAR-TRE-4f39ef4a-78
0.291
MAR-TRE-d3c2bf0e-4
0.286
MAR-TRE-d3c2bf0e-20
0.286
MAR-TRE-d3c2bf0e-70
0.286
MAR-TRE-d3c2bf0e-74
0.286
MAR-TRE-d3c2bf0e-24
0.283
MAR-TRE-d3c2bf0e-71
0.283
MAR-TRE-d3c2bf0e-54
0.281
MAR-TRE-d3c2bf0e-31
0.280
MAR-TRE-d3c2bf0e-57
0.280
MAR-TRE-d3c2bf0e-60
0.280
MAR-TRE-4f39ef4a-25
0.279
MAR-TRE-d3c2bf0e-48
0.279
MAR-TRE-4f39ef4a-27
0.279
MAR-TRE-4f39ef4a-74
0.279
MAR-TRE-d3c2bf0e-32
0.277
MAR-TRE-4f39ef4a-23
0.276
MAR-TRE-4f39ef4a-69
0.276
MAR-TRE-d3c2bf0e-55
0.275
MAR-TRE-d3c2bf0e-7
0.273
MAR-TRE-4f39ef4a-35
0.271
MAR-TRE-4f39ef4a-13
0.270
MAR-TRE-d3c2bf0e-34
0.269
MAR-TRE-4f39ef4a-89
0.268
MAR-TRE-4f39ef4a-54
0.267
MAR-TRE-4f39ef4a-24
0.266
MAR-TRE-d3c2bf0e-64
0.264
MAR-TRE-d3c2bf0e-2
0.263
MAR-TRE-d3c2bf0e-66
0.263
MAR-TRE-4f39ef4a-68
0.262
MAR-TRE-4f39ef4a-67
0.262
MAR-TRE-4f39ef4a-53
0.259
MAR-TRE-d3c2bf0e-39
0.259
MAR-TRE-4f39ef4a-61
0.259
MAR-TRE-4f39ef4a-86
0.259
MAR-TRE-4f39ef4a-21
0.258
MAR-TRE-d3c2bf0e-19
0.258
MAR-TRE-d3c2bf0e-33
0.255
MAR-TRE-d3c2bf0e-69
0.255
MAR-TRE-4f39ef4a-62
0.254
MAR-TRE-d3c2bf0e-12
0.254
MAR-TRE-4f39ef4a-72
0.254
MAR-TRE-4f39ef4a-10
0.254
MAR-TRE-4f39ef4a-15
0.254
MAR-TRE-4f39ef4a-30
0.250
MAR-TRE-4f39ef4a-32
0.250