Molecular Properties | |
SMILES: | CC(C)CC(C(=O)O)n1ccn(C(CC(C)C)C(=O)O)c1=[Au+]Cl |
MW: | 528.11 |
Fraction sp3: | 0.67 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 84.46 |
cLogP: | 3.4 |
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-22
0.675
MAR-TRE-d3c2bf0e-74
0.651
MAR-TRE-d3c2bf0e-26
0.619
MAR-TRE-d3c2bf0e-44
0.610
MAR-TRE-d3c2bf0e-46
0.591
MAR-TRE-d3c2bf0e-45
0.543
MAR-TRE-d3c2bf0e-14
0.489
MAR-TRE-d3c2bf0e-40
0.489
MAR-TRE-d3c2bf0e-25
0.488
MAR-TRE-d3c2bf0e-11
0.472
MAR-TRE-d3c2bf0e-12
0.464
MAR-TRE-d3c2bf0e-43
0.447
MAR-TRE-4f39ef4a-89
0.436
MAR-TRE-4f39ef4a-61
0.421
MAR-TRE-4f39ef4a-78
0.411
MAR-TRE-4f39ef4a-32
0.407
MAR-TRE-d3c2bf0e-50
0.400
MAR-TRE-d3c2bf0e-80
0.400
MAR-TRE-4f39ef4a-86
0.397
MAR-TRE-d3c2bf0e-71
0.396
MAR-TRE-4f39ef4a-62
0.390
MAR-TRE-d3c2bf0e-60
0.385
MAR-TRE-4f39ef4a-35
0.383
MAR-TRE-4f39ef4a-40
0.383
MAR-TRE-4f39ef4a-44
0.377
MAR-TRE-4f39ef4a-48
0.377
MAR-TRE-4f39ef4a-54
0.377
MAR-TRE-4f39ef4a-30
0.375
MAR-TRE-4f39ef4a-67
0.371
MAR-TRE-4f39ef4a-68
0.371
MAR-TRE-4f39ef4a-11
0.365
MAR-TRE-4f39ef4a-21
0.365
MAR-TRE-4f39ef4a-10
0.359
MAR-TRE-d3c2bf0e-39
0.357
MAR-TRE-4f39ef4a-13
0.354
MAR-TRE-4f39ef4a-29
0.348
MAR-TRE-4f39ef4a-24
0.348
MAR-TRE-4f39ef4a-59
0.339
MAR-TRE-4f39ef4a-5
0.333
MAR-TRE-d3c2bf0e-56
0.327
MAR-TRE-d3c2bf0e-18
0.326
MAR-TRE-4f39ef4a-90
0.323
MAR-TRE-d3c2bf0e-37
0.319
MAR-TRE-4f39ef4a-66
0.317
MAR-TRE-d3c2bf0e-73
0.315
MAR-TRE-d3c2bf0e-65
0.314
MAR-TRE-4f39ef4a-63
0.313
MAR-TRE-d3c2bf0e-33
0.309
MAR-TRE-d3c2bf0e-77
0.308
MAR-TRE-d3c2bf0e-61
0.308
MAR-TRE-4f39ef4a-51
0.307
MAR-TRE-4f39ef4a-50
0.307
MAR-TRE-4f39ef4a-88
0.306
MAR-TRE-4f39ef4a-31
0.303
MAR-TRE-4f39ef4a-57
0.303
MAR-TRE-d3c2bf0e-15
0.302
MAR-TRE-d3c2bf0e-58
0.300
MAR-TRE-4f39ef4a-26
0.299
MAR-TRE-d3c2bf0e-52
0.296
MAR-TRE-d3c2bf0e-6
0.295
MAR-TRE-4f39ef4a-52
0.294
MAR-TRE-d3c2bf0e-5
0.293
MAR-TRE-4f39ef4a-34
0.291
MAR-TRE-d3c2bf0e-59
0.291
MAR-TRE-4f39ef4a-83
0.290
MAR-TRE-d3c2bf0e-78
0.289
MAR-TRE-4f39ef4a-53
0.288
MAR-TRE-4f39ef4a-6
0.288
MAR-TRE-4f39ef4a-74
0.284
MAR-TRE-4f39ef4a-69
0.281
MAR-TRE-4f39ef4a-15
0.276
MAR-TRE-d3c2bf0e-67
0.275
MAR-TRE-d3c2bf0e-9
0.275
MAR-TRE-d3c2bf0e-30
0.273
MAR-TRE-d3c2bf0e-81
0.269
MAR-TRE-4f39ef4a-9
0.269
MAR-TRE-d3c2bf0e-4
0.268
MAR-TRE-4f39ef4a-28
0.267
MAR-TRE-d3c2bf0e-63
0.265
MAR-TRE-d3c2bf0e-35
0.264
MAR-TRE-d3c2bf0e-8
0.263
MAR-TRE-87acfbcc-7
0.262
MAR-TRE-4f39ef4a-23
0.262
MAR-TRE-d3c2bf0e-48
0.260
MAR-TRE-d3c2bf0e-38
0.260
MAR-TRE-4f39ef4a-75
0.258
MAR-TRE-d3c2bf0e-53
0.258
MAR-TRE-d3c2bf0e-76
0.255
MAR-TRE-d3c2bf0e-42
0.254
MAR-TRE-4f39ef4a-80
0.254
MAR-TRE-4f39ef4a-14
0.254
MAR-TRE-4f39ef4a-25
0.250
MAR-TRE-d3c2bf0e-2
0.250
MAR-TRE-4f39ef4a-12
0.246
MAR-TRE-d3c2bf0e-3
0.246
MAR-TRE-d3c2bf0e-29
0.246
MAR-TRE-d3c2bf0e-20
0.246
MAR-TRE-d3c2bf0e-49
0.245
MAR-TRE-4f39ef4a-82
0.239
MAR-TRE-4f39ef4a-76
0.239