Molecular Properties | |
SMILES: | Cn1ccn(-c2cc(C(=O)O)cc(C(=O)O)c2)c1=[Au+]Cl |
MW: | 478.0 |
Fraction sp3: | 0.08 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 3 |
TPSA: | 84.46 |
cLogP: | 1.98 |
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-4f39ef4a-65
0.509
MAR-TRE-4f39ef4a-60
0.491
MAR-TRE-4f39ef4a-27
0.460
MAR-TRE-4f39ef4a-71
0.410
MAR-TRE-4f39ef4a-2
0.406
MAR-TRE-4f39ef4a-46
0.400
MAR-TRE-4f39ef4a-79
0.397
MAR-TRE-4f39ef4a-1
0.371
MAR-TRE-4f39ef4a-73
0.344
MAR-TRE-4f39ef4a-75
0.333
MAR-TRE-4f39ef4a-32
0.328
MAR-TRE-4f39ef4a-80
0.328
MAR-TRE-4f39ef4a-37
0.315
MAR-TRE-d3c2bf0e-18
0.314
MAR-TRE-4f39ef4a-84
0.312
MAR-TRE-4f39ef4a-89
0.308
MAR-TRE-4f39ef4a-78
0.308
MAR-TRE-d3c2bf0e-59
0.305
MAR-TRE-4f39ef4a-86
0.299
MAR-TRE-4f39ef4a-36
0.299
MAR-TRE-4f39ef4a-61
0.299
MAR-TRE-d3c2bf0e-26
0.298
MAR-TRE-4f39ef4a-22
0.297
MAR-TRE-4f39ef4a-41
0.296
MAR-TRE-4f39ef4a-21
0.296
MAR-TRE-4f39ef4a-62
0.294
MAR-TRE-4f39ef4a-69
0.294
MAR-TRE-4f39ef4a-10
0.292
MAR-TRE-4f39ef4a-3
0.291
MAR-TRE-4f39ef4a-35
0.290
MAR-TRE-4f39ef4a-40
0.290
MAR-TRE-d3c2bf0e-28
0.288
MAR-TRE-4f39ef4a-66
0.288
MAR-TRE-4f39ef4a-59
0.288
MAR-TRE-4f39ef4a-63
0.288
MAR-TRE-4f39ef4a-8
0.288
MAR-TRE-4f39ef4a-7
0.287
MAR-TRE-4f39ef4a-48
0.286
MAR-TRE-4f39ef4a-44
0.286
MAR-TRE-4f39ef4a-54
0.286
MAR-TRE-d3c2bf0e-44
0.286
MAR-TRE-4f39ef4a-56
0.286
MAR-TRE-4f39ef4a-70
0.284
MAR-TRE-4f39ef4a-67
0.282
MAR-TRE-4f39ef4a-6
0.282
MAR-TRE-4f39ef4a-68
0.282
MAR-TRE-d3c2bf0e-22
0.281
MAR-TRE-4f39ef4a-49
0.280
MAR-TRE-4f39ef4a-88
0.279
MAR-TRE-4f39ef4a-17
0.278
MAR-TRE-4f39ef4a-11
0.278
MAR-TRE-4f39ef4a-38
0.276
MAR-TRE-d3c2bf0e-43
0.276
MAR-TRE-d3c2bf0e-12
0.275
MAR-TRE-4f39ef4a-23
0.275
MAR-TRE-d3c2bf0e-25
0.273
MAR-TRE-4f39ef4a-47
0.272
MAR-TRE-4f39ef4a-13
0.270
MAR-TRE-4f39ef4a-30
0.270
MAR-TRE-d3c2bf0e-58
0.268
MAR-TRE-4f39ef4a-29
0.267
MAR-TRE-4f39ef4a-55
0.267
MAR-TRE-d3c2bf0e-46
0.267
MAR-TRE-4f39ef4a-24
0.267
MAR-TRE-4f39ef4a-31
0.265
MAR-TRE-4f39ef4a-19
0.265
MAR-TRE-4f39ef4a-26
0.262
MAR-TRE-4f39ef4a-12
0.261
MAR-TRE-4f39ef4a-90
0.260
MAR-TRE-4f39ef4a-74
0.260
MAR-TRE-4f39ef4a-18
0.260
MAR-TRE-d3c2bf0e-37
0.259
MAR-TRE-d3c2bf0e-40
0.259
MAR-TRE-4f39ef4a-72
0.257
MAR-TRE-4f39ef4a-16
0.256
MAR-TRE-4f39ef4a-15
0.256
MAR-TRE-d3c2bf0e-78
0.255
MAR-TRE-d3c2bf0e-48
0.255
MAR-TRE-4f39ef4a-52
0.253
MAR-TRE-4f39ef4a-51
0.253
MAR-TRE-4f39ef4a-85
0.253
MAR-TRE-d3c2bf0e-15
0.250
MAR-TRE-4f39ef4a-57
0.250
MAR-TRE-4f39ef4a-83
0.250
MAR-TRE-4f39ef4a-43
0.250
MAR-TRE-4f39ef4a-81
0.247
MAR-TRE-4f39ef4a-77
0.247
MAR-TRE-4f39ef4a-28
0.247
MAR-TRE-4f39ef4a-25
0.247
MAR-TRE-d3c2bf0e-52
0.246
MAR-TRE-d3c2bf0e-9
0.246
MAR-TRE-4f39ef4a-5
0.244
MAR-TRE-d3c2bf0e-74
0.242
MAR-TRE-d3c2bf0e-73
0.242
MAR-TRE-d3c2bf0e-4
0.242
MAR-TRE-d3c2bf0e-45
0.242
MAR-TRE-d3c2bf0e-81
0.241
MAR-TRE-4f39ef4a-34
0.241
MAR-TRE-d3c2bf0e-60
0.238
MAR-TRE-4f39ef4a-50
0.238