Molecular Properties | |
SMILES: | Cn1ccn(CCc2cc(O)c(O)cc2O)c1=[Au+]Cl |
MW: | 466.04 |
Fraction sp3: | 0.25 |
HBA: | 5 |
HBD: | 3 |
Rotatable Bonds: | 3 |
TPSA: | 70.55 |
cLogP: | 1.95 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
contains_metal
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-d3c2bf0e-1
0.720
MAR-TRE-4f39ef4a-23
0.525
MAR-TRE-4f39ef4a-11
0.448
MAR-TRE-4f39ef4a-88
0.394
MAR-TRE-4f39ef4a-20
0.391
MAR-TRE-4f39ef4a-6
0.371
MAR-TRE-4f39ef4a-15
0.367
MAR-TRE-4f39ef4a-74
0.366
MAR-TRE-4f39ef4a-25
0.359
MAR-TRE-4f39ef4a-70
0.358
MAR-TRE-4f39ef4a-82
0.356
MAR-TRE-4f39ef4a-16
0.355
MAR-TRE-4f39ef4a-45
0.351
MAR-TRE-4f39ef4a-87
0.348
MAR-TRE-4f39ef4a-58
0.347
MAR-TRE-4f39ef4a-39
0.342
MAR-TRE-d3c2bf0e-3
0.338
MAR-TRE-4f39ef4a-33
0.324
MAR-TRE-4f39ef4a-13
0.320
MAR-TRE-4f39ef4a-21
0.311
MAR-TRE-4f39ef4a-40
0.306
MAR-TRE-4f39ef4a-78
0.304
MAR-TRE-4f39ef4a-89
0.304
MAR-TRE-d3c2bf0e-37
0.304
MAR-TRE-4f39ef4a-86
0.296
MAR-TRE-4f39ef4a-22
0.295
MAR-TRE-d3c2bf0e-19
0.291
MAR-TRE-4f39ef4a-18
0.291
MAR-TRE-4f39ef4a-32
0.288
MAR-TRE-4f39ef4a-30
0.286
MAR-TRE-d3c2bf0e-52
0.286
MAR-TRE-4f39ef4a-80
0.286
MAR-TRE-4f39ef4a-14
0.284
MAR-TRE-4f39ef4a-54
0.284
MAR-TRE-4f39ef4a-24
0.282
MAR-TRE-d3c2bf0e-65
0.279
MAR-TRE-d3c2bf0e-32
0.275
MAR-TRE-87acfbcc-54
0.274
MAR-TRE-4f39ef4a-62
0.274
MAR-TRE-4f39ef4a-10
0.273
MAR-TRE-4f39ef4a-75
0.271
MAR-TRE-d3c2bf0e-7
0.271
MAR-TRE-d3c2bf0e-76
0.271
MAR-TRE-4f39ef4a-35
0.270
MAR-TRE-d3c2bf0e-36
0.270
MAR-TRE-4f39ef4a-52
0.269
MAR-TRE-4f39ef4a-63
0.269
MAR-TRE-4f39ef4a-43
0.268
MAR-TRE-4f39ef4a-50
0.267
MAR-TRE-4f39ef4a-44
0.267
MAR-TRE-4f39ef4a-48
0.267
MAR-TRE-4f39ef4a-31
0.264
MAR-TRE-d3c2bf0e-66
0.264
MAR-TRE-4f39ef4a-68
0.263
MAR-TRE-4f39ef4a-67
0.263
MAR-TRE-d3c2bf0e-73
0.262
MAR-TRE-d3c2bf0e-47
0.262
MAR-TRE-d3c2bf0e-17
0.261
MAR-TRE-4f39ef4a-53
0.261
MAR-TRE-d3c2bf0e-54
0.260
MAR-TRE-4f39ef4a-61
0.260
MAR-TRE-4f39ef4a-27
0.260
MAR-TRE-4f39ef4a-5
0.259
MAR-TRE-d3c2bf0e-63
0.259
MAR-TRE-d3c2bf0e-22
0.258
MAR-TRE-d3c2bf0e-75
0.258
MAR-TRE-e86a56b5-51
0.254
MAR-TRE-d3c2bf0e-26
0.254
MAR-TRE-4f39ef4a-55
0.250
MAR-TRE-4f39ef4a-66
0.250
MAR-TRE-4f39ef4a-83
0.250
MAR-TRE-4f39ef4a-29
0.250
MAR-TRE-4f39ef4a-26
0.247
MAR-TRE-d3c2bf0e-64
0.246
MAR-TRE-d3c2bf0e-62
0.246
MAR-TRE-d3c2bf0e-28
0.246
MAR-TRE-d3c2bf0e-46
0.246
MAR-TRE-d3c2bf0e-82
0.246
MAR-TRE-4f39ef4a-41
0.244
MAR-TRE-d3c2bf0e-29
0.243
MAR-TRE-4f39ef4a-60
0.243
MAR-TRE-4f39ef4a-73
0.243
MAR-TRE-d3c2bf0e-59
0.242
MAR-TRE-d3c2bf0e-44
0.242
MAR-TRE-d3c2bf0e-72
0.241
MAR-TRE-4f39ef4a-46
0.241
MAR-TRE-4f39ef4a-69
0.240
MAR-TRE-4f39ef4a-72
0.240
MAR-TRE-d3c2bf0e-12
0.240
MAR-TRE-d3c2bf0e-8
0.239
MAR-TRE-d3c2bf0e-21
0.239
MAR-TRE-4f39ef4a-51
0.239
MAR-TRE-4f39ef4a-76
0.237
MAR-TRE-4f39ef4a-57
0.236
MAR-TRE-4f39ef4a-9
0.236
MAR-TRE-d3c2bf0e-13
0.235
MAR-TRE-4f39ef4a-79
0.235
MAR-TRE-d3c2bf0e-43
0.234
MAR-TRE-4f39ef4a-56
0.234
MAR-TRE-d3c2bf0e-6
0.233