Molecular Properties | |
SMILES: | Cn1ccn(C(Cc2cc(O)c(O)cc2O)C(=O)O)c1=[Au+]Cl |
MW: | 510.03 |
Fraction sp3: | 0.23 |
HBA: | 6 |
HBD: | 4 |
Rotatable Bonds: | 4 |
TPSA: | 107.85 |
cLogP: | 1.58 |
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-4f39ef4a-21
0.569
MAR-TRE-4f39ef4a-13
0.552
MAR-TRE-4f39ef4a-32
0.547
MAR-TRE-4f39ef4a-40
0.547
MAR-TRE-4f39ef4a-5
0.534
MAR-TRE-4f39ef4a-30
0.529
MAR-TRE-4f39ef4a-24
0.522
MAR-TRE-4f39ef4a-50
0.520
MAR-TRE-4f39ef4a-48
0.515
MAR-TRE-4f39ef4a-54
0.515
MAR-TRE-4f39ef4a-44
0.515
MAR-TRE-4f39ef4a-10
0.515
MAR-TRE-4f39ef4a-31
0.513
MAR-TRE-4f39ef4a-89
0.508
MAR-TRE-4f39ef4a-26
0.506
MAR-TRE-4f39ef4a-86
0.492
MAR-TRE-4f39ef4a-78
0.484
MAR-TRE-4f39ef4a-51
0.481
MAR-TRE-4f39ef4a-57
0.474
MAR-TRE-4f39ef4a-62
0.463
MAR-TRE-4f39ef4a-34
0.457
MAR-TRE-4f39ef4a-35
0.456
MAR-TRE-4f39ef4a-12
0.448
MAR-TRE-4f39ef4a-61
0.448
MAR-TRE-4f39ef4a-68
0.443
MAR-TRE-4f39ef4a-67
0.443
MAR-TRE-4f39ef4a-29
0.438
MAR-TRE-4f39ef4a-52
0.405
MAR-TRE-4f39ef4a-9
0.402
MAR-TRE-e86a56b5-51
0.400
MAR-TRE-d3c2bf0e-26
0.400
MAR-TRE-4f39ef4a-63
0.387
MAR-TRE-d3c2bf0e-22
0.383
MAR-TRE-4f39ef4a-83
0.382
MAR-TRE-d3c2bf0e-12
0.380
MAR-TRE-d3c2bf0e-1
0.379
MAR-TRE-4f39ef4a-66
0.377
MAR-TRE-d3c2bf0e-44
0.367
MAR-TRE-d3c2bf0e-28
0.365
MAR-TRE-d3c2bf0e-46
0.365
MAR-TRE-4f39ef4a-90
0.360
MAR-TRE-4f39ef4a-59
0.357
MAR-TRE-d3c2bf0e-45
0.338
MAR-TRE-4f39ef4a-14
0.333
MAR-TRE-4f39ef4a-88
0.329
MAR-TRE-4f39ef4a-23
0.324
MAR-TRE-85681e92-29
0.320
MAR-TRE-4f39ef4a-15
0.314
MAR-TRE-d3c2bf0e-25
0.311
MAR-TRE-4f39ef4a-22
0.309
MAR-TRE-d3c2bf0e-11
0.306
MAR-TRE-4f39ef4a-18
0.305
MAR-TRE-4f39ef4a-76
0.303
MAR-TRE-d3c2bf0e-74
0.299
MAR-TRE-d3c2bf0e-40
0.297
MAR-TRE-d3c2bf0e-14
0.297
MAR-TRE-4f39ef4a-20
0.295
MAR-TRE-4f39ef4a-6
0.295
MAR-TRE-d3c2bf0e-43
0.292
MAR-TRE-4f39ef4a-74
0.291
MAR-TRE-4f39ef4a-25
0.291
MAR-TRE-4f39ef4a-69
0.289
MAR-TRE-4f39ef4a-53
0.278
MAR-TRE-d3c2bf0e-39
0.278
MAR-TRE-4f39ef4a-58
0.275
MAR-TRE-4f39ef4a-39
0.274
MAR-TRE-4f39ef4a-75
0.270
MAR-TRE-4f39ef4a-80
0.267
MAR-TRE-d3c2bf0e-80
0.265
MAR-TRE-d3c2bf0e-18
0.262
MAR-TRE-d3c2bf0e-3
0.260
MAR-TRE-4f39ef4a-41
0.259
MAR-TRE-d3c2bf0e-71
0.258
MAR-TRE-d3c2bf0e-60
0.257
MAR-TRE-4f39ef4a-33
0.256
MAR-TRE-4f39ef4a-16
0.256
MAR-TRE-4f39ef4a-87
0.253
MAR-TRE-4f39ef4a-82
0.253
MAR-TRE-4f39ef4a-43
0.250
MAR-TRE-d3c2bf0e-6
0.250
MAR-TRE-4f39ef4a-45
0.250
MAR-TRE-4f39ef4a-28
0.247
MAR-TRE-4f39ef4a-71
0.247
MAR-TRE-4f39ef4a-70
0.247
MAR-TRE-d3c2bf0e-5
0.247
MAR-TRE-d3c2bf0e-52
0.246
MAR-TRE-d3c2bf0e-50
0.246
MAR-TRE-4f39ef4a-27
0.244
MAR-TRE-87acfbcc-54
0.241
MAR-TRE-d3c2bf0e-8
0.239
MAR-TRE-d3c2bf0e-33
0.239
MAR-TRE-d3c2bf0e-37
0.238
MAR-TRE-d3c2bf0e-7
0.237
MAR-TRE-4f39ef4a-55
0.235
MAR-TRE-d3c2bf0e-61
0.235
MAR-TRE-4f39ef4a-56
0.235
MAR-TRE-4f39ef4a-84
0.233
MAR-TRE-4f39ef4a-65
0.233
MAR-TRE-d3c2bf0e-66
0.231
MAR-TRE-4f39ef4a-7
0.228