Molecular Properties | |
SMILES: | CC(=O)CC(=O)n1ccn(C(=O)CC(C)=O)c1=[Au+]Cl |
MW: | 468.01 |
Fraction sp3: | 0.36 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 4 |
TPSA: | 78.14 |
cLogP: | 1.3 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
contains_metal
halogen_heteroatom
beta-keto/anhydride
Halogen-bonded heteroatoms
N-Acyl substituted azoheterocycles
Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca
Ketones
Filter9_metal
aliphatic ketone not ring and not di-carbonyl
unacceptable atoms
Ketone
Undesirable_Elements_Salts
MAR-TRE-d3c2bf0e-67
0.622
MAR-TRE-d3c2bf0e-15
0.561
MAR-TRE-d3c2bf0e-81
0.488
MAR-TRE-d3c2bf0e-8
0.426
MAR-TRE-d3c2bf0e-78
0.395
MAR-TRE-d3c2bf0e-65
0.378
MAR-TRE-4f39ef4a-69
0.375
MAR-TRE-d3c2bf0e-77
0.370
MAR-TRE-d3c2bf0e-37
0.357
MAR-TRE-d3c2bf0e-52
0.354
MAR-TRE-4f39ef4a-75
0.352
MAR-TRE-4f39ef4a-56
0.339
MAR-TRE-d3c2bf0e-18
0.333
MAR-TRE-d3c2bf0e-44
0.326
MAR-TRE-d3c2bf0e-73
0.320
MAR-TRE-d3c2bf0e-22
0.319
MAR-TRE-d3c2bf0e-71
0.319
MAR-TRE-d3c2bf0e-38
0.318
MAR-TRE-d3c2bf0e-60
0.314
MAR-TRE-d3c2bf0e-43
0.312
MAR-TRE-d3c2bf0e-26
0.312
MAR-TRE-d3c2bf0e-25
0.311
MAR-TRE-d3c2bf0e-79
0.302
MAR-TRE-d3c2bf0e-80
0.300
MAR-TRE-d3c2bf0e-28
0.300
MAR-TRE-d3c2bf0e-46
0.300
MAR-TRE-d3c2bf0e-50
0.300
MAR-TRE-d3c2bf0e-49
0.298
MAR-TRE-d3c2bf0e-63
0.295
MAR-TRE-d3c2bf0e-74
0.294
MAR-TRE-d3c2bf0e-59
0.294
MAR-TRE-d3c2bf0e-14
0.292
MAR-TRE-d3c2bf0e-40
0.292
MAR-TRE-d3c2bf0e-29
0.291
MAR-TRE-d3c2bf0e-48
0.289
MAR-TRE-d3c2bf0e-76
0.283
MAR-TRE-d3c2bf0e-36
0.280
MAR-TRE-d3c2bf0e-82
0.277
MAR-TRE-d3c2bf0e-9
0.277
MAR-TRE-4f39ef4a-66
0.276
MAR-TRE-d3c2bf0e-20
0.269
MAR-TRE-d3c2bf0e-45
0.269
MAR-TRE-4f39ef4a-53
0.268
MAR-TRE-4f39ef4a-61
0.267
MAR-TRE-4f39ef4a-74
0.266
MAR-TRE-4f39ef4a-90
0.266
MAR-TRE-4f39ef4a-72
0.262
MAR-TRE-d3c2bf0e-12
0.262
MAR-TRE-d3c2bf0e-61
0.260
MAR-TRE-d3c2bf0e-53
0.259
MAR-TRE-4f39ef4a-35
0.258
MAR-TRE-4f39ef4a-82
0.258
MAR-TRE-d3c2bf0e-42
0.255
MAR-TRE-4f39ef4a-59
0.254
MAR-TRE-4f39ef4a-89
0.254
MAR-TRE-4f39ef4a-78
0.254
MAR-TRE-4f39ef4a-80
0.254
MAR-TRE-4f39ef4a-43
0.254
MAR-TRE-4f39ef4a-48
0.254
MAR-TRE-4f39ef4a-45
0.254
MAR-TRE-4f39ef4a-67
0.250
MAR-TRE-4f39ef4a-6
0.250
MAR-TRE-4f39ef4a-28
0.250
MAR-TRE-4f39ef4a-68
0.250
MAR-TRE-4f39ef4a-18
0.246
MAR-TRE-4f39ef4a-27
0.246
MAR-TRE-4f39ef4a-88
0.246
MAR-TRE-4f39ef4a-86
0.246
MAR-TRE-d3c2bf0e-4
0.245
MAR-TRE-d3c2bf0e-47
0.245
MAR-TRE-d3c2bf0e-72
0.244
MAR-TRE-4f39ef4a-62
0.242
MAR-TRE-d3c2bf0e-21
0.241
MAR-TRE-d3c2bf0e-33
0.241
MAR-TRE-4f39ef4a-52
0.239
MAR-TRE-4f39ef4a-32
0.238
MAR-TRE-4f39ef4a-40
0.238
MAR-TRE-d3c2bf0e-11
0.237
MAR-TRE-d3c2bf0e-56
0.236
MAR-TRE-4f39ef4a-79
0.235
MAR-TRE-4f39ef4a-83
0.235
MAR-TRE-4f39ef4a-55
0.235
MAR-TRE-4f39ef4a-44
0.234
MAR-TRE-4f39ef4a-54
0.234
MAR-TRE-4f39ef4a-84
0.233
MAR-TRE-4f39ef4a-70
0.230
MAR-TRE-4f39ef4a-71
0.230
MAR-TRE-d3c2bf0e-1
0.228
MAR-TRE-4f39ef4a-11
0.227
MAR-TRE-4f39ef4a-41
0.227
MAR-TRE-4f39ef4a-21
0.227
MAR-TRE-d3c2bf0e-41
0.226
MAR-TRE-4f39ef4a-12
0.226
MAR-TRE-d3c2bf0e-54
0.226
MAR-TRE-d3c2bf0e-3
0.224
MAR-TRE-d3c2bf0e-39
0.224
MAR-TRE-4f39ef4a-10
0.224
MAR-TRE-4f39ef4a-23
0.222
MAR-TRE-d3c2bf0e-70
0.222
MAR-TRE-4f39ef4a-13
0.221