Molecular Properties | |
SMILES: | Oc1cc(O)c(CCn2ccn(CCc3cc(O)c(O)cc3O)c2=[Au+]Cl)cc1O |
MW: | 604.07 |
Fraction sp3: | 0.21 |
HBA: | 8 |
HBD: | 6 |
Rotatable Bonds: | 6 |
TPSA: | 131.24 |
cLogP: | 2.78 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
contains_metal
gte_5_phenolic_OH
halogen_heteroatom
catechol
hydroquinone
Halogen-bonded heteroatoms
Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca
Filter9_metal
Filter58_polyphenol2
2,4,5trihydroxyphenyl
unacceptable atoms
dihydroxybenzene
catechol_A(92)
Undesirable_Elements_Salts
MAR-TRE-4f39ef4a-12
0.720
MAR-TRE-d3c2bf0e-3
0.473
MAR-TRE-d3c2bf0e-76
0.380
MAR-TRE-4f39ef4a-11
0.379
MAR-TRE-d3c2bf0e-75
0.375
MAR-TRE-d3c2bf0e-19
0.371
MAR-TRE-d3c2bf0e-36
0.370
MAR-TRE-d3c2bf0e-37
0.367
MAR-TRE-d3c2bf0e-52
0.364
MAR-TRE-d3c2bf0e-62
0.356
MAR-TRE-d3c2bf0e-32
0.352
MAR-TRE-d3c2bf0e-82
0.346
MAR-TRE-d3c2bf0e-54
0.344
MAR-TRE-4f39ef4a-23
0.338
MAR-TRE-d3c2bf0e-47
0.333
MAR-TRE-d3c2bf0e-17
0.328
MAR-TRE-d3c2bf0e-21
0.328
MAR-TRE-d3c2bf0e-63
0.314
MAR-TRE-d3c2bf0e-65
0.309
MAR-TRE-87acfbcc-54
0.299
MAR-TRE-d3c2bf0e-7
0.297
MAR-TRE-d3c2bf0e-34
0.295
MAR-TRE-d3c2bf0e-72
0.294
MAR-TRE-d3c2bf0e-64
0.290
MAR-TRE-d3c2bf0e-73
0.288
MAR-TRE-d3c2bf0e-66
0.288
MAR-TRE-e86a56b5-51
0.281
MAR-TRE-d3c2bf0e-13
0.279
MAR-TRE-d3c2bf0e-42
0.274
MAR-TRE-d3c2bf0e-79
0.274
MAR-TRE-4f39ef4a-20
0.268
MAR-TRE-4f39ef4a-6
0.268
MAR-TRE-d3c2bf0e-59
0.267
MAR-TRE-4f39ef4a-25
0.266
MAR-TRE-d3c2bf0e-29
0.266
MAR-TRE-d3c2bf0e-8
0.262
MAR-TRE-4f39ef4a-16
0.260
MAR-TRE-4f39ef4a-13
0.257
MAR-TRE-d3c2bf0e-10
0.254
MAR-TRE-4f39ef4a-22
0.250
MAR-TRE-4f39ef4a-70
0.250
MAR-TRE-d3c2bf0e-2
0.250
MAR-TRE-d3c2bf0e-27
0.250
MAR-TRE-4f39ef4a-18
0.247
MAR-TRE-4f39ef4a-21
0.247
MAR-TRE-4f39ef4a-88
0.246
MAR-TRE-d3c2bf0e-23
0.246
MAR-TRE-d3c2bf0e-44
0.246
MAR-TRE-4f39ef4a-15
0.244
MAR-TRE-d3c2bf0e-69
0.242
MAR-TRE-d3c2bf0e-31
0.242
MAR-TRE-d3c2bf0e-22
0.241
MAR-TRE-4f39ef4a-40
0.239
MAR-TRE-4f39ef4a-87
0.239
MAR-TRE-d3c2bf0e-68
0.239
MAR-TRE-d3c2bf0e-55
0.238
MAR-TRE-d3c2bf0e-43
0.237
MAR-TRE-d3c2bf0e-77
0.237
MAR-TRE-d3c2bf0e-26
0.237
MAR-TRE-4f39ef4a-14
0.236
MAR-TRE-4f39ef4a-43
0.235
MAR-TRE-d3c2bf0e-6
0.235
MAR-TRE-d3c2bf0e-78
0.235
MAR-TRE-4f39ef4a-89
0.235
MAR-TRE-4f39ef4a-78
0.235
MAR-TRE-4f39ef4a-39
0.231
MAR-TRE-4f39ef4a-74
0.230
MAR-TRE-4f39ef4a-58
0.230
MAR-TRE-d3c2bf0e-28
0.230
MAR-TRE-d3c2bf0e-46
0.230
MAR-TRE-d3c2bf0e-41
0.230
MAR-TRE-4f39ef4a-86
0.229
MAR-TRE-d3c2bf0e-67
0.228
MAR-TRE-d3c2bf0e-58
0.228
MAR-TRE-d3c2bf0e-24
0.227
MAR-TRE-4f39ef4a-33
0.227
MAR-TRE-d3c2bf0e-45
0.226
MAR-TRE-d3c2bf0e-70
0.226
MAR-TRE-d3c2bf0e-81
0.224
MAR-TRE-4f39ef4a-82
0.224
MAR-TRE-4f39ef4a-30
0.224
MAR-TRE-4f39ef4a-63
0.224
MAR-TRE-4f39ef4a-32
0.222
MAR-TRE-d3c2bf0e-18
0.222
MAR-TRE-d3c2bf0e-57
0.222
MAR-TRE-85681e92-29
0.222
MAR-TRE-4f39ef4a-24
0.221
MAR-TRE-4f39ef4a-55
0.221
MAR-TRE-4f39ef4a-45
0.221
MAR-TRE-d3c2bf0e-11
0.221
MAR-TRE-4f39ef4a-75
0.221
MAR-TRE-d3c2bf0e-53
0.221
MAR-TRE-d3c2bf0e-14
0.220
MAR-TRE-4f39ef4a-54
0.219
MAR-TRE-4f39ef4a-80
0.217
MAR-TRE-d3c2bf0e-38
0.214
MAR-TRE-d3c2bf0e-48
0.214
MAR-TRE-4f39ef4a-27
0.213
MAR-TRE-d3c2bf0e-15
0.213
MAR-TRE-4f39ef4a-50
0.212