Molecular Properties | |
SMILES: | CC(C(=O)O)n1ccn(C(C)C(=O)O)c1=[Au+]Cl |
MW: | 444.01 |
Fraction sp3: | 0.44 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 84.46 |
cLogP: | 1.35 |
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-71
0.605
MAR-TRE-d3c2bf0e-80
0.561
MAR-TRE-d3c2bf0e-40
0.525
MAR-TRE-d3c2bf0e-28
0.488
MAR-TRE-d3c2bf0e-22
0.488
MAR-TRE-d3c2bf0e-43
0.476
MAR-TRE-d3c2bf0e-26
0.476
MAR-TRE-d3c2bf0e-44
0.463
MAR-TRE-d3c2bf0e-46
0.455
MAR-TRE-4f39ef4a-59
0.431
MAR-TRE-d3c2bf0e-50
0.422
MAR-TRE-d3c2bf0e-45
0.413
MAR-TRE-d3c2bf0e-74
0.413
MAR-TRE-d3c2bf0e-60
0.404
MAR-TRE-d3c2bf0e-14
0.386
MAR-TRE-4f39ef4a-90
0.379
MAR-TRE-d3c2bf0e-18
0.375
MAR-TRE-d3c2bf0e-39
0.373
MAR-TRE-d3c2bf0e-56
0.367
MAR-TRE-4f39ef4a-61
0.364
MAR-TRE-d3c2bf0e-11
0.358
MAR-TRE-d3c2bf0e-12
0.357
MAR-TRE-4f39ef4a-78
0.352
MAR-TRE-4f39ef4a-89
0.352
MAR-TRE-4f39ef4a-66
0.352
MAR-TRE-4f39ef4a-86
0.339
MAR-TRE-4f39ef4a-67
0.339
MAR-TRE-4f39ef4a-68
0.339
MAR-TRE-d3c2bf0e-78
0.333
MAR-TRE-4f39ef4a-62
0.333
MAR-TRE-d3c2bf0e-37
0.333
MAR-TRE-4f39ef4a-32
0.328
MAR-TRE-4f39ef4a-35
0.328
MAR-TRE-4f39ef4a-40
0.328
MAR-TRE-d3c2bf0e-5
0.327
MAR-TRE-d3c2bf0e-65
0.326
MAR-TRE-4f39ef4a-44
0.322
MAR-TRE-4f39ef4a-48
0.322
MAR-TRE-4f39ef4a-54
0.322
MAR-TRE-d3c2bf0e-33
0.320
MAR-TRE-d3c2bf0e-61
0.319
MAR-TRE-4f39ef4a-21
0.311
MAR-TRE-4f39ef4a-11
0.311
MAR-TRE-d3c2bf0e-58
0.311
MAR-TRE-d3c2bf0e-9
0.311
MAR-TRE-4f39ef4a-10
0.306
MAR-TRE-d3c2bf0e-52
0.306
MAR-TRE-d3c2bf0e-6
0.304
MAR-TRE-4f39ef4a-13
0.302
MAR-TRE-4f39ef4a-30
0.302
MAR-TRE-4f39ef4a-63
0.302
MAR-TRE-d3c2bf0e-59
0.300
MAR-TRE-d3c2bf0e-35
0.298
MAR-TRE-4f39ef4a-24
0.297
MAR-TRE-4f39ef4a-29
0.297
MAR-TRE-4f39ef4a-88
0.293
MAR-TRE-d3c2bf0e-77
0.292
MAR-TRE-4f39ef4a-69
0.288
MAR-TRE-d3c2bf0e-15
0.286
MAR-TRE-d3c2bf0e-67
0.283
MAR-TRE-d3c2bf0e-30
0.280
MAR-TRE-d3c2bf0e-81
0.277
MAR-TRE-d3c2bf0e-4
0.275
MAR-TRE-d3c2bf0e-20
0.275
MAR-TRE-d3c2bf0e-73
0.275
MAR-TRE-4f39ef4a-6
0.274
MAR-TRE-4f39ef4a-53
0.273
MAR-TRE-d3c2bf0e-63
0.273
MAR-TRE-4f39ef4a-28
0.271
MAR-TRE-4f39ef4a-74
0.270
MAR-TRE-d3c2bf0e-8
0.269
MAR-TRE-4f39ef4a-5
0.268
MAR-TRE-d3c2bf0e-38
0.267
MAR-TRE-d3c2bf0e-48
0.267
MAR-TRE-4f39ef4a-75
0.263
MAR-TRE-d3c2bf0e-53
0.263
MAR-TRE-4f39ef4a-52
0.262
MAR-TRE-d3c2bf0e-76
0.261
MAR-TRE-4f39ef4a-51
0.260
MAR-TRE-4f39ef4a-50
0.260
MAR-TRE-d3c2bf0e-42
0.259
MAR-TRE-4f39ef4a-80
0.259
MAR-TRE-4f39ef4a-14
0.258
MAR-TRE-4f39ef4a-83
0.258
MAR-TRE-4f39ef4a-31
0.257
MAR-TRE-4f39ef4a-57
0.257
MAR-TRE-4f39ef4a-71
0.254
MAR-TRE-4f39ef4a-26
0.253
MAR-TRE-d3c2bf0e-29
0.250
MAR-TRE-4f39ef4a-34
0.247
MAR-TRE-4f39ef4a-15
0.247
MAR-TRE-4f39ef4a-76
0.242
MAR-TRE-4f39ef4a-87
0.241
MAR-TRE-d3c2bf0e-79
0.236
MAR-TRE-4f39ef4a-25
0.236
MAR-TRE-d3c2bf0e-36
0.235
MAR-TRE-d3c2bf0e-2
0.233
MAR-TRE-4f39ef4a-18
0.232
MAR-TRE-4f39ef4a-41
0.231
MAR-TRE-4f39ef4a-27
0.231