Molecular Properties | |
SMILES: | CC(C)(C(=O)O)n1ccn(C(C)(C)C(=O)O)c1=[Au+]Cl |
MW: | 472.05 |
Fraction sp3: | 0.55 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 84.46 |
cLogP: | 1.7 |
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-48
0.459
MAR-TRE-d3c2bf0e-38
0.459
MAR-TRE-4f39ef4a-80
0.400
MAR-TRE-d3c2bf0e-25
0.375
MAR-TRE-d3c2bf0e-78
0.361
MAR-TRE-d3c2bf0e-37
0.359
MAR-TRE-4f39ef4a-41
0.351
MAR-TRE-d3c2bf0e-22
0.349
MAR-TRE-d3c2bf0e-40
0.349
MAR-TRE-d3c2bf0e-59
0.348
MAR-TRE-d3c2bf0e-73
0.348
MAR-TRE-d3c2bf0e-26
0.341
MAR-TRE-d3c2bf0e-43
0.341
MAR-TRE-d3c2bf0e-77
0.341
MAR-TRE-d3c2bf0e-9
0.333
MAR-TRE-d3c2bf0e-15
0.333
MAR-TRE-d3c2bf0e-58
0.333
MAR-TRE-4f39ef4a-22
0.328
MAR-TRE-d3c2bf0e-46
0.326
MAR-TRE-d3c2bf0e-28
0.326
MAR-TRE-d3c2bf0e-44
0.326
MAR-TRE-d3c2bf0e-4
0.319
MAR-TRE-d3c2bf0e-20
0.319
MAR-TRE-d3c2bf0e-65
0.318
MAR-TRE-d3c2bf0e-71
0.318
MAR-TRE-4f39ef4a-53
0.314
MAR-TRE-d3c2bf0e-67
0.302
MAR-TRE-d3c2bf0e-42
0.300
MAR-TRE-d3c2bf0e-80
0.298
MAR-TRE-d3c2bf0e-52
0.298
MAR-TRE-d3c2bf0e-50
0.298
MAR-TRE-d3c2bf0e-81
0.295
MAR-TRE-d3c2bf0e-63
0.293
MAR-TRE-d3c2bf0e-45
0.292
MAR-TRE-d3c2bf0e-74
0.292
MAR-TRE-4f39ef4a-71
0.291
MAR-TRE-4f39ef4a-55
0.290
MAR-TRE-d3c2bf0e-14
0.289
MAR-TRE-d3c2bf0e-60
0.286
MAR-TRE-4f39ef4a-62
0.281
MAR-TRE-d3c2bf0e-56
0.280
MAR-TRE-d3c2bf0e-76
0.279
MAR-TRE-4f39ef4a-75
0.278
MAR-TRE-4f39ef4a-35
0.276
MAR-TRE-d3c2bf0e-79
0.275
MAR-TRE-4f39ef4a-78
0.273
MAR-TRE-4f39ef4a-59
0.273
MAR-TRE-4f39ef4a-89
0.273
MAR-TRE-4f39ef4a-66
0.273
MAR-TRE-4f39ef4a-67
0.267
MAR-TRE-4f39ef4a-68
0.267
MAR-TRE-d3c2bf0e-39
0.264
MAR-TRE-d3c2bf0e-29
0.264
MAR-TRE-4f39ef4a-88
0.263
MAR-TRE-4f39ef4a-61
0.263
MAR-TRE-4f39ef4a-86
0.263
MAR-TRE-4f39ef4a-11
0.262
MAR-TRE-d3c2bf0e-8
0.260
MAR-TRE-4f39ef4a-72
0.259
MAR-TRE-d3c2bf0e-12
0.259
MAR-TRE-4f39ef4a-69
0.259
MAR-TRE-d3c2bf0e-11
0.255
MAR-TRE-d3c2bf0e-53
0.255
MAR-TRE-4f39ef4a-32
0.254
MAR-TRE-4f39ef4a-40
0.254
MAR-TRE-4f39ef4a-29
0.250
MAR-TRE-4f39ef4a-44
0.250
MAR-TRE-4f39ef4a-48
0.250
MAR-TRE-d3c2bf0e-36
0.250
MAR-TRE-4f39ef4a-43
0.250
MAR-TRE-4f39ef4a-54
0.250
MAR-TRE-4f39ef4a-6
0.246
MAR-TRE-d3c2bf0e-82
0.244
MAR-TRE-4f39ef4a-74
0.242
MAR-TRE-4f39ef4a-90
0.242
MAR-TRE-4f39ef4a-21
0.242
MAR-TRE-4f39ef4a-27
0.242
MAR-TRE-d3c2bf0e-17
0.241
MAR-TRE-d3c2bf0e-49
0.239
MAR-TRE-4f39ef4a-10
0.238
MAR-TRE-d3c2bf0e-72
0.238
MAR-TRE-d3c2bf0e-33
0.235
MAR-TRE-4f39ef4a-63
0.234
MAR-TRE-4f39ef4a-13
0.234
MAR-TRE-4f39ef4a-30
0.234
MAR-TRE-d3c2bf0e-35
0.234
MAR-TRE-4f39ef4a-24
0.231
MAR-TRE-4f39ef4a-56
0.230
MAR-TRE-d3c2bf0e-61
0.229
MAR-TRE-4f39ef4a-28
0.229
MAR-TRE-4f39ef4a-18
0.224
MAR-TRE-d3c2bf0e-1
0.222
MAR-TRE-d3c2bf0e-5
0.222
MAR-TRE-4f39ef4a-16
0.221
MAR-TRE-4f39ef4a-12
0.220
MAR-TRE-4f39ef4a-51
0.219
MAR-TRE-d3c2bf0e-3
0.218
MAR-TRE-423310b6-58
0.218
MAR-TRE-4f39ef4a-23
0.217
MAR-TRE-4f39ef4a-31
0.216