Molecular Properties | |
SMILES: | Oc1ccc(CCn2ccn(CCc3ccc(O)c(O)c3)c2=[Au+]Cl)cc1O |
MW: | 572.08 |
Fraction sp3: | 0.21 |
HBA: | 6 |
HBD: | 4 |
Rotatable Bonds: | 6 |
TPSA: | 90.78 |
cLogP: | 3.37 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
contains_metal
halogen_heteroatom
catechol
Halogen-bonded heteroatoms
Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca
Filter9_metal
unacceptable atoms
catechol_A(92)
Undesirable_Elements_Salts
MAR-TRE-4f39ef4a-23
0.725
MAR-TRE-d3c2bf0e-75
0.500
MAR-TRE-d3c2bf0e-54
0.475
MAR-TRE-d3c2bf0e-1
0.473
KEI-TRE-bda2794f-1
0.417
MAR-TRE-4f39ef4a-21
0.415
MAR-TRE-d3c2bf0e-7
0.400
MAR-TRE-d3c2bf0e-52
0.382
MAR-TRE-d3c2bf0e-62
0.373
MAR-TRE-d3c2bf0e-76
0.373
MAR-TRE-4f39ef4a-22
0.371
MAR-TRE-d3c2bf0e-36
0.364
MAR-TRE-4f39ef4a-20
0.358
MAR-TRE-d3c2bf0e-47
0.351
MAR-TRE-d3c2bf0e-66
0.344
MAR-TRE-d3c2bf0e-82
0.340
MAR-TRE-4f39ef4a-12
0.338
MAR-TRE-d3c2bf0e-37
0.333
MAR-TRE-4f39ef4a-25
0.329
MAR-TRE-d3c2bf0e-19
0.329
MAR-TRE-d3c2bf0e-59
0.328
MAR-TRE-4f39ef4a-63
0.324
MAR-TRE-4f39ef4a-13
0.324
MAR-TRE-d3c2bf0e-17
0.323
MAR-TRE-fffca54f-71
0.321
MAR-TRE-fffca54f-79
0.321
MAR-TRE-4f39ef4a-18
0.311
MAR-TRE-d3c2bf0e-32
0.311
MAR-TRE-d3c2bf0e-63
0.308
MAR-TRE-d3c2bf0e-6
0.308
MAR-TRE-d3c2bf0e-64
0.306
MAR-TRE-4f39ef4a-30
0.306
MAR-TRE-4f39ef4a-14
0.304
MAR-TRE-d3c2bf0e-65
0.304
MAR-TRE-4f39ef4a-24
0.301
MAR-TRE-d3c2bf0e-8
0.300
MAR-TRE-d3c2bf0e-21
0.300
MAR-TRE-d3c2bf0e-79
0.290
MAR-TRE-d3c2bf0e-34
0.290
MAR-TRE-4f39ef4a-40
0.290
MAR-TRE-d3c2bf0e-10
0.288
MAR-TRE-85681e92-46
0.286
MAR-TRE-d3c2bf0e-70
0.283
MAR-TRE-d3c2bf0e-73
0.283
MAR-TRE-4f39ef4a-6
0.282
MAR-TRE-d3c2bf0e-29
0.281
MAR-TRE-e86a56b5-35
0.280
MAR-TRE-d3c2bf0e-69
0.277
MAR-TRE-4f39ef4a-39
0.276
MAR-TRE-d3c2bf0e-13
0.274
MAR-TRE-d3c2bf0e-11
0.273
MAR-TRE-d3c2bf0e-42
0.270
MAR-TRE-4f39ef4a-44
0.268
MAR-TRE-d3c2bf0e-46
0.267
MAR-TRE-4f39ef4a-55
0.267
MAR-TRE-d3c2bf0e-27
0.265
MAR-TRE-d3c2bf0e-72
0.264
MAR-TRE-d3c2bf0e-44
0.263
MAR-TRE-4f39ef4a-88
0.261
MAR-TRE-87acfbcc-93
0.261
MAR-TRE-4f39ef4a-27
0.260
MAR-TRE-4f39ef4a-11
0.260
MAR-TRE-4f39ef4a-41
0.260
MAR-TRE-4f39ef4a-74
0.260
MAR-TRE-4f39ef4a-58
0.260
MAR-TRE-d3c2bf0e-22
0.259
MAR-TRE-d3c2bf0e-31
0.258
MAR-TRE-4f39ef4a-10
0.257
MAR-TRE-d3c2bf0e-26
0.254
MAR-TRE-d3c2bf0e-43
0.254
MAR-TRE-d3c2bf0e-55
0.254
MAR-TRE-4f39ef4a-32
0.254
MAR-TRE-4f39ef4a-52
0.253
MAR-TRE-4f39ef4a-89
0.250
MAR-TRE-4f39ef4a-70
0.246
MAR-TRE-d3c2bf0e-51
0.246
MAR-TRE-d3c2bf0e-41
0.246
MAR-TRE-d3c2bf0e-28
0.246
MAR-TRE-8190bb11-97
0.243
MAR-TRE-4f39ef4a-86
0.243
MAR-TRE-d3c2bf0e-23
0.242
MAR-TRE-d3c2bf0e-45
0.242
MAR-TRE-4f39ef4a-15
0.241
MAR-TRE-4f39ef4a-46
0.241
MAR-TRE-4f39ef4a-16
0.241
MAR-TRE-4f39ef4a-62
0.239
MAR-TRE-4f39ef4a-69
0.239
MAR-TRE-d3c2bf0e-33
0.238
MAR-TRE-d3c2bf0e-57
0.238
MAR-TRE-d3c2bf0e-60
0.238
MAR-TRE-d3c2bf0e-14
0.237
MAR-TRE-4f39ef4a-82
0.237
MAR-TRE-4f39ef4a-35
0.236
MAR-TRE-4f39ef4a-87
0.235
MAR-TRE-4f39ef4a-45
0.234
AAR-RCN-28a8122f-1
0.233
MAR-TRE-4f39ef4a-66
0.232
MAR-TRE-4f39ef4a-78
0.232
MAR-TRE-d3c2bf0e-78
0.231
MAR-TRE-e86a56b5-20
0.230