Molecular Properties | |
SMILES: | COC(=O)C(C(C)C)n1ccn(C(C(=O)OC)C(C)C)c1=[Au+]Cl |
MW: | 528.11 |
Fraction sp3: | 0.67 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 62.46 |
cLogP: | 2.8 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
contains_metal
halogen_heteroatom
Halogen-bonded heteroatoms
Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca
Filter9_metal
unacceptable atoms
Ester
Undesirable_Elements_Salts
MAR-TRE-d3c2bf0e-71
0.558
MAR-TRE-d3c2bf0e-40
0.523
MAR-TRE-d3c2bf0e-60
0.440
MAR-TRE-d3c2bf0e-80
0.429
MAR-TRE-d3c2bf0e-25
0.422
MAR-TRE-d3c2bf0e-74
0.420
MAR-TRE-d3c2bf0e-26
0.417
MAR-TRE-d3c2bf0e-28
0.400
MAR-TRE-d3c2bf0e-14
0.396
MAR-TRE-d3c2bf0e-22
0.396
MAR-TRE-d3c2bf0e-43
0.388
MAR-TRE-d3c2bf0e-39
0.382
MAR-TRE-d3c2bf0e-44
0.375
MAR-TRE-d3c2bf0e-46
0.373
MAR-TRE-d3c2bf0e-65
0.367
MAR-TRE-d3c2bf0e-45
0.365
MAR-TRE-4f39ef4a-52
0.333
MAR-TRE-4f39ef4a-83
0.328
MAR-TRE-d3c2bf0e-11
0.322
MAR-TRE-d3c2bf0e-78
0.318
MAR-TRE-4f39ef4a-59
0.317
MAR-TRE-d3c2bf0e-61
0.308
MAR-TRE-4f39ef4a-61
0.306
MAR-TRE-d3c2bf0e-56
0.304
MAR-TRE-4f39ef4a-90
0.303
MAR-TRE-d3c2bf0e-12
0.302
MAR-TRE-d3c2bf0e-67
0.300
MAR-TRE-d3c2bf0e-58
0.300
MAR-TRE-d3c2bf0e-18
0.298
MAR-TRE-d3c2bf0e-52
0.296
MAR-TRE-d3c2bf0e-6
0.295
MAR-TRE-4f39ef4a-63
0.294
MAR-TRE-4f39ef4a-82
0.294
MAR-TRE-d3c2bf0e-5
0.293
MAR-TRE-d3c2bf0e-37
0.292
MAR-TRE-d3c2bf0e-73
0.291
MAR-TRE-d3c2bf0e-35
0.288
MAR-TRE-d3c2bf0e-29
0.288
MAR-TRE-4f39ef4a-67
0.288
MAR-TRE-4f39ef4a-68
0.288
MAR-TRE-4f39ef4a-9
0.286
MAR-TRE-4f39ef4a-86
0.286
MAR-TRE-d3c2bf0e-15
0.278
MAR-TRE-4f39ef4a-35
0.277
MAR-TRE-4f39ef4a-78
0.274
MAR-TRE-4f39ef4a-66
0.274
MAR-TRE-4f39ef4a-89
0.274
MAR-TRE-4f39ef4a-44
0.273
MAR-TRE-4f39ef4a-88
0.266
MAR-TRE-d3c2bf0e-33
0.263
MAR-TRE-4f39ef4a-62
0.262
MAR-TRE-d3c2bf0e-38
0.260
MAR-TRE-d3c2bf0e-77
0.259
MAR-TRE-4f39ef4a-40
0.258
MAR-TRE-4f39ef4a-32
0.258
MAR-TRE-4f39ef4a-54
0.254
MAR-TRE-4f39ef4a-14
0.254
MAR-TRE-4f39ef4a-48
0.254
MAR-TRE-4f39ef4a-24
0.254
MAR-TRE-d3c2bf0e-30
0.250
MAR-TRE-d3c2bf0e-9
0.250
MAR-TRE-4f39ef4a-11
0.246
MAR-TRE-4f39ef4a-21
0.246
MAR-TRE-d3c2bf0e-59
0.246
MAR-TRE-d3c2bf0e-81
0.245
MAR-TRE-4f39ef4a-10
0.243
MAR-TRE-4f39ef4a-69
0.242
MAR-TRE-d3c2bf0e-8
0.241
MAR-TRE-d3c2bf0e-63
0.240
MAR-TRE-4f39ef4a-13
0.239
MAR-TRE-4f39ef4a-30
0.239
MAR-TRE-423310b6-22
0.238
MAR-TRE-87acfbcc-12
0.237
MAR-TRE-4f39ef4a-55
0.236
MAR-TRE-4f39ef4a-29
0.236
MAR-TRE-d3c2bf0e-48
0.235
MAR-TRE-4f39ef4a-56
0.235
MAR-TRE-4f39ef4a-80
0.234
MAR-TRE-d3c2bf0e-79
0.233
MAR-TRE-4f39ef4a-6
0.232
MAR-TRE-d3c2bf0e-76
0.231
MAR-TRE-4f39ef4a-34
0.229
MAR-TRE-4f39ef4a-74
0.229
MAR-TRE-e86a56b5-79
0.228
MAR-TRE-d3c2bf0e-82
0.226
MAR-TRE-4f39ef4a-53
0.226
MAR-TRE-4f39ef4a-73
0.226
MAR-TRE-d3c2bf0e-4
0.224
MAR-TRE-d3c2bf0e-20
0.224
MAR-TRE-d3c2bf0e-47
0.224
MAR-TRE-d3c2bf0e-70
0.224
MAR-TRE-4f39ef4a-76
0.221
MAR-TRE-a78003aa-8
0.221
MAR-TRE-e82e6c98-77
0.221
MAR-TRE-d3c2bf0e-21
0.220
MAR-TRE-d3c2bf0e-31
0.220
MAR-TRE-d3c2bf0e-75
0.220
MAR-TRE-d3c2bf0e-72
0.220
MAR-TRE-4f39ef4a-45
0.219
MAR-TRE-d3c2bf0e-53
0.219