Molecular Properties | |
SMILES: | CCC(C(=O)O)n1ccn(C(CC)C(=O)O)c1=[Au+]Cl |
MW: | 472.05 |
Fraction sp3: | 0.55 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 84.46 |
cLogP: | 2.13 |
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-26
0.711
MAR-TRE-d3c2bf0e-28
0.675
MAR-TRE-d3c2bf0e-44
0.658
MAR-TRE-d3c2bf0e-46
0.634
MAR-TRE-d3c2bf0e-45
0.581
MAR-TRE-d3c2bf0e-14
0.524
MAR-TRE-d3c2bf0e-74
0.511
MAR-TRE-d3c2bf0e-11
0.500
MAR-TRE-d3c2bf0e-12
0.491
MAR-TRE-d3c2bf0e-40
0.488
MAR-TRE-d3c2bf0e-25
0.488
MAR-TRE-4f39ef4a-89
0.462
MAR-TRE-d3c2bf0e-43
0.444
MAR-TRE-4f39ef4a-78
0.434
MAR-TRE-4f39ef4a-32
0.429
MAR-TRE-d3c2bf0e-80
0.426
MAR-TRE-4f39ef4a-54
0.421
MAR-TRE-4f39ef4a-61
0.418
MAR-TRE-4f39ef4a-86
0.418
MAR-TRE-4f39ef4a-62
0.411
MAR-TRE-4f39ef4a-35
0.404
MAR-TRE-4f39ef4a-40
0.404
MAR-TRE-4f39ef4a-44
0.397
MAR-TRE-4f39ef4a-48
0.397
MAR-TRE-d3c2bf0e-50
0.396
MAR-TRE-4f39ef4a-30
0.393
MAR-TRE-d3c2bf0e-71
0.391
MAR-TRE-4f39ef4a-68
0.390
MAR-TRE-4f39ef4a-67
0.390
MAR-TRE-4f39ef4a-29
0.387
MAR-TRE-4f39ef4a-21
0.383
MAR-TRE-4f39ef4a-11
0.383
MAR-TRE-d3c2bf0e-61
0.383
MAR-TRE-d3c2bf0e-60
0.380
MAR-TRE-d3c2bf0e-39
0.377
MAR-TRE-4f39ef4a-10
0.377
MAR-TRE-4f39ef4a-13
0.371
MAR-TRE-4f39ef4a-24
0.365
MAR-TRE-d3c2bf0e-18
0.349
MAR-TRE-d3c2bf0e-37
0.341
MAR-TRE-4f39ef4a-90
0.339
MAR-TRE-4f39ef4a-66
0.333
MAR-TRE-4f39ef4a-59
0.333
MAR-TRE-d3c2bf0e-65
0.333
MAR-TRE-4f39ef4a-5
0.329
MAR-TRE-4f39ef4a-63
0.328
MAR-TRE-d3c2bf0e-33
0.327
MAR-TRE-4f39ef4a-83
0.323
MAR-TRE-4f39ef4a-88
0.322
MAR-TRE-d3c2bf0e-56
0.321
MAR-TRE-4f39ef4a-50
0.319
MAR-TRE-4f39ef4a-51
0.319
MAR-TRE-d3c2bf0e-58
0.319
MAR-TRE-4f39ef4a-31
0.315
MAR-TRE-4f39ef4a-57
0.315
MAR-TRE-d3c2bf0e-52
0.314
MAR-TRE-4f39ef4a-26
0.311
MAR-TRE-d3c2bf0e-78
0.310
MAR-TRE-4f39ef4a-52
0.308
MAR-TRE-d3c2bf0e-73
0.308
MAR-TRE-d3c2bf0e-59
0.308
MAR-TRE-4f39ef4a-15
0.306
MAR-TRE-4f39ef4a-34
0.303
MAR-TRE-4f39ef4a-6
0.302
MAR-TRE-d3c2bf0e-77
0.300
MAR-TRE-4f39ef4a-74
0.297
MAR-TRE-4f39ef4a-69
0.295
MAR-TRE-d3c2bf0e-15
0.294
MAR-TRE-d3c2bf0e-67
0.292
MAR-TRE-d3c2bf0e-9
0.292
MAR-TRE-d3c2bf0e-30
0.288
MAR-TRE-d3c2bf0e-6
0.288
MAR-TRE-d3c2bf0e-5
0.286
MAR-TRE-d3c2bf0e-81
0.286
MAR-TRE-d3c2bf0e-4
0.283
MAR-TRE-d3c2bf0e-63
0.283
MAR-TRE-4f39ef4a-53
0.281
MAR-TRE-d3c2bf0e-35
0.280
MAR-TRE-d3c2bf0e-8
0.278
MAR-TRE-d3c2bf0e-48
0.277
MAR-TRE-d3c2bf0e-38
0.277
MAR-TRE-4f39ef4a-23
0.274
MAR-TRE-4f39ef4a-75
0.271
MAR-TRE-d3c2bf0e-76
0.271
MAR-TRE-4f39ef4a-76
0.270
MAR-TRE-d3c2bf0e-42
0.268
MAR-TRE-4f39ef4a-80
0.267
MAR-TRE-4f39ef4a-9
0.263
MAR-TRE-4f39ef4a-71
0.262
MAR-TRE-4f39ef4a-25
0.260
MAR-TRE-4f39ef4a-28
0.260
MAR-TRE-d3c2bf0e-20
0.259
MAR-TRE-d3c2bf0e-3
0.259
MAR-TRE-d3c2bf0e-29
0.259
MAR-TRE-4f39ef4a-12
0.258
MAR-TRE-4f39ef4a-18
0.257
MAR-TRE-4f39ef4a-82
0.250
MAR-TRE-d3c2bf0e-53
0.250
MAR-TRE-4f39ef4a-45
0.246
MAR-TRE-4f39ef4a-14
0.246