Molecular Properties | |
SMILES: | CC(CC(=O)O)n1ccn(C(C)CC(=O)O)c1=[Au+]Cl |
MW: | 472.05 |
Fraction sp3: | 0.55 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 84.46 |
cLogP: | 2.13 |
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-60
0.628
MAR-TRE-d3c2bf0e-25
0.476
MAR-TRE-d3c2bf0e-56
0.449
MAR-TRE-d3c2bf0e-28
0.447
MAR-TRE-d3c2bf0e-80
0.447
MAR-TRE-d3c2bf0e-46
0.447
MAR-TRE-d3c2bf0e-22
0.444
MAR-TRE-d3c2bf0e-40
0.444
MAR-TRE-d3c2bf0e-26
0.435
MAR-TRE-d3c2bf0e-44
0.422
MAR-TRE-d3c2bf0e-71
0.413
MAR-TRE-d3c2bf0e-74
0.408
MAR-TRE-d3c2bf0e-50
0.388
MAR-TRE-d3c2bf0e-14
0.383
MAR-TRE-d3c2bf0e-45
0.380
MAR-TRE-d3c2bf0e-37
0.364
MAR-TRE-4f39ef4a-61
0.362
MAR-TRE-4f39ef4a-78
0.351
MAR-TRE-4f39ef4a-59
0.351
MAR-TRE-d3c2bf0e-18
0.341
MAR-TRE-d3c2bf0e-11
0.333
MAR-TRE-d3c2bf0e-12
0.333
MAR-TRE-4f39ef4a-90
0.333
MAR-TRE-4f39ef4a-89
0.328
MAR-TRE-d3c2bf0e-65
0.327
MAR-TRE-4f39ef4a-54
0.323
MAR-TRE-d3c2bf0e-39
0.321
MAR-TRE-d3c2bf0e-33
0.321
MAR-TRE-d3c2bf0e-61
0.320
MAR-TRE-d3c2bf0e-77
0.320
MAR-TRE-4f39ef4a-86
0.317
MAR-TRE-d3c2bf0e-9
0.312
MAR-TRE-d3c2bf0e-58
0.312
MAR-TRE-4f39ef4a-21
0.312
MAR-TRE-4f39ef4a-27
0.312
MAR-TRE-4f39ef4a-69
0.311
MAR-TRE-4f39ef4a-62
0.311
MAR-TRE-d3c2bf0e-52
0.308
MAR-TRE-4f39ef4a-40
0.306
MAR-TRE-4f39ef4a-35
0.306
MAR-TRE-4f39ef4a-32
0.306
MAR-TRE-d3c2bf0e-81
0.306
MAR-TRE-d3c2bf0e-6
0.305
MAR-TRE-4f39ef4a-66
0.305
MAR-TRE-d3c2bf0e-5
0.304
MAR-TRE-d3c2bf0e-78
0.302
MAR-TRE-d3c2bf0e-59
0.302
MAR-TRE-4f39ef4a-44
0.302
MAR-TRE-4f39ef4a-48
0.302
MAR-TRE-4f39ef4a-6
0.297
MAR-TRE-4f39ef4a-67
0.297
MAR-TRE-4f39ef4a-68
0.297
MAR-TRE-4f39ef4a-11
0.292
MAR-TRE-d3c2bf0e-15
0.288
MAR-TRE-d3c2bf0e-53
0.288
MAR-TRE-4f39ef4a-75
0.288
MAR-TRE-4f39ef4a-10
0.288
MAR-TRE-d3c2bf0e-67
0.286
MAR-TRE-4f39ef4a-76
0.286
MAR-TRE-4f39ef4a-63
0.284
MAR-TRE-4f39ef4a-13
0.284
MAR-TRE-4f39ef4a-30
0.284
MAR-TRE-4f39ef4a-52
0.284
MAR-TRE-4f39ef4a-80
0.283
MAR-TRE-d3c2bf0e-30
0.283
MAR-TRE-4f39ef4a-83
0.279
MAR-TRE-4f39ef4a-24
0.279
MAR-TRE-4f39ef4a-29
0.279
MAR-TRE-d3c2bf0e-20
0.278
MAR-TRE-d3c2bf0e-73
0.278
MAR-TRE-d3c2bf0e-63
0.277
MAR-TRE-4f39ef4a-53
0.276
MAR-TRE-d3c2bf0e-35
0.275
MAR-TRE-4f39ef4a-88
0.274
MAR-TRE-d3c2bf0e-8
0.273
MAR-TRE-4f39ef4a-74
0.273
MAR-TRE-d3c2bf0e-48
0.271
MAR-TRE-d3c2bf0e-38
0.271
MAR-TRE-4f39ef4a-15
0.267
MAR-TRE-d3c2bf0e-76
0.265
MAR-TRE-d3c2bf0e-42
0.263
MAR-TRE-4f39ef4a-14
0.262
MAR-TRE-d3c2bf0e-82
0.260
MAR-TRE-4f39ef4a-26
0.256
MAR-TRE-d3c2bf0e-4
0.255
MAR-TRE-d3c2bf0e-3
0.254
MAR-TRE-d3c2bf0e-29
0.254
MAR-TRE-4f39ef4a-5
0.253
MAR-TRE-4f39ef4a-23
0.250
MAR-TRE-4f39ef4a-50
0.247
MAR-TRE-4f39ef4a-51
0.247
MAR-TRE-4f39ef4a-82
0.246
MAR-TRE-4f39ef4a-31
0.244
MAR-TRE-4f39ef4a-57
0.244
MAR-TRE-4f39ef4a-45
0.243
MAR-TRE-d3c2bf0e-79
0.241
MAR-TRE-d3c2bf0e-36
0.241
MAR-TRE-4f39ef4a-28
0.240
MAR-TRE-4f39ef4a-25
0.240
MAR-TRE-4f39ef4a-84
0.240