Molecular Properties | |
SMILES: | C=CCC(C(=O)O)n1ccn(C(CC=C)C(=O)O)c1=[Au+]Cl |
MW: | 496.05 |
Fraction sp3: | 0.31 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 84.46 |
cLogP: | 2.46 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
contains_metal
halogen_heteroatom
isolated alkene
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-44
0.595
MAR-TRE-d3c2bf0e-22
0.581
MAR-TRE-d3c2bf0e-26
0.568
MAR-TRE-d3c2bf0e-28
0.543
MAR-TRE-d3c2bf0e-46
0.543
MAR-TRE-d3c2bf0e-11
0.491
MAR-TRE-d3c2bf0e-14
0.478
MAR-TRE-d3c2bf0e-74
0.440
MAR-TRE-d3c2bf0e-12
0.431
MAR-TRE-d3c2bf0e-40
0.417
MAR-TRE-d3c2bf0e-25
0.413
MAR-TRE-4f39ef4a-89
0.404
MAR-TRE-d3c2bf0e-43
0.380
MAR-TRE-4f39ef4a-78
0.379
MAR-TRE-4f39ef4a-13
0.369
MAR-TRE-4f39ef4a-86
0.367
MAR-TRE-d3c2bf0e-50
0.365
MAR-TRE-4f39ef4a-62
0.361
MAR-TRE-4f39ef4a-35
0.355
MAR-TRE-4f39ef4a-32
0.355
MAR-TRE-4f39ef4a-40
0.355
MAR-TRE-d3c2bf0e-39
0.351
MAR-TRE-4f39ef4a-48
0.349
MAR-TRE-4f39ef4a-54
0.349
MAR-TRE-4f39ef4a-44
0.349
MAR-TRE-4f39ef4a-61
0.344
MAR-TRE-4f39ef4a-67
0.344
MAR-TRE-4f39ef4a-68
0.344
MAR-TRE-4f39ef4a-24
0.343
MAR-TRE-d3c2bf0e-37
0.340
MAR-TRE-d3c2bf0e-80
0.340
MAR-TRE-4f39ef4a-11
0.338
MAR-TRE-4f39ef4a-21
0.338
MAR-TRE-d3c2bf0e-71
0.333
MAR-TRE-4f39ef4a-10
0.333
MAR-TRE-4f39ef4a-30
0.328
MAR-TRE-d3c2bf0e-60
0.327
MAR-TRE-4f39ef4a-29
0.324
MAR-TRE-d3c2bf0e-33
0.304
MAR-TRE-4f39ef4a-51
0.303
MAR-TRE-4f39ef4a-31
0.299
MAR-TRE-4f39ef4a-5
0.293
MAR-TRE-d3c2bf0e-18
0.292
MAR-TRE-d3c2bf0e-30
0.291
MAR-TRE-4f39ef4a-66
0.290
MAR-TRE-4f39ef4a-59
0.290
MAR-TRE-4f39ef4a-63
0.290
MAR-TRE-4f39ef4a-34
0.287
MAR-TRE-d3c2bf0e-73
0.286
MAR-TRE-d3c2bf0e-63
0.286
MAR-TRE-4f39ef4a-50
0.286
MAR-TRE-d3c2bf0e-65
0.283
MAR-TRE-d3c2bf0e-78
0.283
MAR-TRE-4f39ef4a-57
0.282
MAR-TRE-4f39ef4a-88
0.281
MAR-TRE-4f39ef4a-90
0.279
MAR-TRE-4f39ef4a-26
0.278
MAR-TRE-d3c2bf0e-61
0.278
MAR-TRE-d3c2bf0e-77
0.278
MAR-TRE-d3c2bf0e-56
0.276
MAR-TRE-4f39ef4a-52
0.271
MAR-TRE-d3c2bf0e-9
0.269
MAR-TRE-d3c2bf0e-58
0.269
MAR-TRE-d3c2bf0e-67
0.269
MAR-TRE-d3c2bf0e-52
0.268
MAR-TRE-4f39ef4a-83
0.268
MAR-TRE-4f39ef4a-6
0.265
MAR-TRE-d3c2bf0e-81
0.264
MAR-TRE-d3c2bf0e-59
0.263
MAR-TRE-d3c2bf0e-4
0.263
MAR-TRE-4f39ef4a-74
0.261
MAR-TRE-d3c2bf0e-35
0.259
MAR-TRE-d3c2bf0e-8
0.259
MAR-TRE-4f39ef4a-69
0.258
MAR-TRE-4f39ef4a-15
0.256
MAR-TRE-d3c2bf0e-38
0.255
MAR-TRE-d3c2bf0e-42
0.250
MAR-TRE-d3c2bf0e-76
0.250
MAR-TRE-d3c2bf0e-6
0.250
MAR-TRE-d3c2bf0e-79
0.250
MAR-TRE-d3c2bf0e-15
0.250
MAR-TRE-423310b6-29
0.246
MAR-TRE-d3c2bf0e-5
0.246
MAR-TRE-d3c2bf0e-3
0.242
MAR-TRE-d3c2bf0e-29
0.242
MAR-TRE-4f39ef4a-53
0.242
MAR-TRE-d3c2bf0e-20
0.241
MAR-TRE-d3c2bf0e-47
0.241
MAR-TRE-4f39ef4a-23
0.239
MAR-TRE-4f39ef4a-76
0.235
MAR-TRE-4f39ef4a-9
0.235
MAR-TRE-4f39ef4a-75
0.234
MAR-TRE-d3c2bf0e-53
0.234
MAR-TRE-4f39ef4a-80
0.231
MAR-TRE-d3c2bf0e-48
0.231
MAR-TRE-4f39ef4a-25
0.231
MAR-TRE-4f39ef4a-28
0.231
MAR-TRE-d3c2bf0e-36
0.228
MAR-TRE-d3c2bf0e-1
0.226
MAR-TRE-4f39ef4a-12
0.224