Molecular Properties | |
SMILES: | Cn1ccn(C(CCCC(=O)O)C(=O)O)c1=[Au+]Cl |
MW: | 458.03 |
Fraction sp3: | 0.5 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 84.46 |
cLogP: | 1.48 |
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
Long aliphatic chain
Undesirable_Elements_Salts
MAR-TRE-4f39ef4a-67
0.649
MAR-TRE-4f39ef4a-68
0.649
MAR-TRE-4f39ef4a-89
0.630
MAR-TRE-4f39ef4a-86
0.607
MAR-TRE-4f39ef4a-62
0.596
MAR-TRE-4f39ef4a-29
0.556
MAR-TRE-4f39ef4a-48
0.550
MAR-TRE-4f39ef4a-54
0.525
MAR-TRE-4f39ef4a-44
0.525
MAR-TRE-4f39ef4a-32
0.508
MAR-TRE-4f39ef4a-40
0.508
MAR-TRE-4f39ef4a-35
0.508
MAR-TRE-4f39ef4a-21
0.508
MAR-TRE-4f39ef4a-61
0.500
MAR-TRE-4f39ef4a-11
0.484
MAR-TRE-d3c2bf0e-26
0.481
MAR-TRE-4f39ef4a-10
0.477
MAR-TRE-4f39ef4a-30
0.470
MAR-TRE-4f39ef4a-13
0.470
MAR-TRE-4f39ef4a-24
0.463
MAR-TRE-d3c2bf0e-22
0.434
MAR-TRE-4f39ef4a-6
0.424
MAR-TRE-4f39ef4a-83
0.420
MAR-TRE-4f39ef4a-5
0.419
MAR-TRE-d3c2bf0e-44
0.415
MAR-TRE-d3c2bf0e-28
0.411
MAR-TRE-d3c2bf0e-46
0.411
MAR-TRE-4f39ef4a-50
0.408
MAR-TRE-4f39ef4a-51
0.408
MAR-TRE-4f39ef4a-52
0.406
MAR-TRE-4f39ef4a-31
0.403
MAR-TRE-4f39ef4a-57
0.403
MAR-TRE-d3c2bf0e-12
0.400
MAR-TRE-4f39ef4a-26
0.397
MAR-TRE-4f39ef4a-90
0.397
MAR-TRE-4f39ef4a-66
0.397
MAR-TRE-4f39ef4a-59
0.397
MAR-TRE-4f39ef4a-34
0.388
MAR-TRE-4f39ef4a-63
0.386
MAR-TRE-4f39ef4a-88
0.385
MAR-TRE-d3c2bf0e-11
0.381
MAR-TRE-d3c2bf0e-45
0.379
MAR-TRE-4f39ef4a-27
0.357
MAR-TRE-4f39ef4a-74
0.357
MAR-TRE-4f39ef4a-80
0.354
MAR-TRE-d3c2bf0e-25
0.352
MAR-TRE-d3c2bf0e-43
0.351
MAR-TRE-4f39ef4a-9
0.350
MAR-TRE-4f39ef4a-15
0.342
MAR-TRE-d3c2bf0e-40
0.333
MAR-TRE-d3c2bf0e-74
0.333
MAR-TRE-d3c2bf0e-14
0.333
MAR-TRE-4f39ef4a-76
0.333
MAR-TRE-4f39ef4a-45
0.324
MAR-TRE-4f39ef4a-69
0.319
MAR-TRE-4f39ef4a-75
0.318
MAR-TRE-4f39ef4a-82
0.311
MAR-TRE-4f39ef4a-14
0.310
MAR-TRE-4f39ef4a-53
0.308
MAR-TRE-4f39ef4a-12
0.304
MAR-TRE-d3c2bf0e-56
0.302
MAR-TRE-4f39ef4a-23
0.300
MAR-TRE-4f39ef4a-25
0.300
MAR-TRE-4f39ef4a-28
0.300
MAR-TRE-4f39ef4a-18
0.299
MAR-TRE-d3c2bf0e-80
0.295
MAR-TRE-4f39ef4a-16
0.295
MAR-TRE-d3c2bf0e-37
0.291
MAR-TRE-d3c2bf0e-71
0.288
MAR-TRE-d3c2bf0e-60
0.286
MAR-TRE-d3c2bf0e-52
0.274
MAR-TRE-d3c2bf0e-50
0.274
MAR-TRE-d3c2bf0e-18
0.273
MAR-TRE-4f39ef4a-71
0.271
MAR-TRE-4f39ef4a-22
0.269
MAR-TRE-d3c2bf0e-39
0.269
MAR-TRE-4f39ef4a-41
0.267
MAR-TRE-4f39ef4a-72
0.264
MAR-TRE-d3c2bf0e-61
0.262
MAR-TRE-d3c2bf0e-77
0.262
MAR-TRE-4f39ef4a-87
0.261
MAR-TRE-d3c2bf0e-76
0.259
MAR-TRE-4f39ef4a-43
0.257
MAR-TRE-4f39ef4a-56
0.257
MAR-TRE-4f39ef4a-79
0.256
MAR-TRE-d3c2bf0e-58
0.254
MAR-TRE-4f39ef4a-70
0.254
MAR-TRE-4f39ef4a-20
0.253
MAR-TRE-4f39ef4a-84
0.253
MAR-TRE-4f39ef4a-36
0.250
MAR-TRE-4f39ef4a-58
0.250
MAR-TRE-d3c2bf0e-59
0.250
MAR-TRE-d3c2bf0e-73
0.250
MAR-TRE-4f39ef4a-39
0.250
MAR-TRE-4f39ef4a-46
0.247
MAR-TRE-4f39ef4a-33
0.247
MAR-TRE-d3c2bf0e-33
0.246
MAR-TRE-d3c2bf0e-65
0.246
MAR-TRE-d3c2bf0e-78
0.241
MAR-TRE-4f39ef4a-55
0.241