Molecular Properties | |
SMILES: | CC(C(O)c1ccc(O)c(O)c1)n1ccn(C(C)C(O)c2ccc(O)c(O)c2)c1=[Au+]Cl |
MW: | 632.1 |
Fraction sp3: | 0.29 |
HBA: | 8 |
HBD: | 6 |
Rotatable Bonds: | 6 |
TPSA: | 131.24 |
cLogP: | 3.47 |
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-14
0.755
MAR-TRE-d3c2bf0e-5
0.585
MAR-TRE-4f39ef4a-63
0.492
MAR-TRE-d3c2bf0e-7
0.403
MAR-TRE-87acfbcc-83
0.391
MAR-TRE-4f39ef4a-20
0.382
MAR-TRE-4f39ef4a-18
0.370
MAR-TRE-e86a56b5-20
0.368
MAR-TRE-fffca54f-61
0.368
MAR-TRE-4f39ef4a-21
0.319
MAR-TRE-85681e92-34
0.314
MAR-TRE-d3c2bf0e-40
0.310
MAR-TRE-d3c2bf0e-3
0.308
MAR-TRE-d3c2bf0e-43
0.305
MAR-TRE-d3c2bf0e-25
0.304
MAR-TRE-4f39ef4a-23
0.300
MAR-TRE-d3c2bf0e-28
0.295
MAR-TRE-d3c2bf0e-46
0.295
MAR-TRE-d3c2bf0e-50
0.295
MAR-TRE-d3c2bf0e-71
0.288
MAR-TRE-d3c2bf0e-22
0.288
MAR-TRE-d3c2bf0e-39
0.288
MAR-TRE-d3c2bf0e-60
0.286
MAR-TRE-d3c2bf0e-26
0.283
MAR-TRE-4f39ef4a-39
0.282
MAR-TRE-d3c2bf0e-56
0.281
MAR-TRE-4f39ef4a-66
0.275
MAR-TRE-d3c2bf0e-80
0.274
MAR-TRE-d3c2bf0e-44
0.271
MAR-TRE-d3c2bf0e-74
0.270
MAR-TRE-d3c2bf0e-33
0.266
MAR-TRE-4f39ef4a-13
0.260
MAR-TRE-4f39ef4a-30
0.260
MAR-TRE-fffca54f-79
0.259
MAR-TRE-4f39ef4a-24
0.256
MAR-TRE-4f39ef4a-22
0.253
MAR-TRE-4f39ef4a-11
0.250
MAR-TRE-d3c2bf0e-45
0.250
MAR-TRE-4f39ef4a-86
0.250
MAR-TRE-d3c2bf0e-14
0.246
MAR-TRE-87acfbcc-29
0.244
MAR-TRE-36bf7dba-65
0.244
MAR-TRE-85681e92-56
0.244
MAR-TRE-36bf7dba-93
0.244
MAR-TRE-4f39ef4a-40
0.243
MAR-TRE-d3c2bf0e-11
0.243
MAR-TRE-d3c2bf0e-61
0.242
MAR-TRE-d3c2bf0e-10
0.239
MAR-TRE-4f39ef4a-89
0.239
MAR-TRE-d3c2bf0e-66
0.236
MAR-TRE-d3c2bf0e-1
0.235
MAR-TRE-4f39ef4a-58
0.234
MAR-TRE-4f39ef4a-12
0.233
MAR-TRE-4f39ef4a-10
0.231
MAR-TRE-d3c2bf0e-12
0.230
MAR-TRE-4f39ef4a-32
0.227
MAR-TRE-d3c2bf0e-35
0.226
MAR-TRE-4f39ef4a-44
0.224
MAR-TRE-4f39ef4a-59
0.222
MAR-TRE-4f39ef4a-78
0.222
MAR-TRE-36bf7dba-88
0.220
MAR-TRE-4f39ef4a-61
0.216
MAR-TRE-4f39ef4a-36
0.216
MAR-TRE-d3c2bf0e-30
0.215
MAR-TRE-d3c2bf0e-52
0.215
DAV-CRI-3edb475e-1
0.214
MAR-TRE-4f39ef4a-62
0.213
MAR-TRE-4f39ef4a-52
0.212
MAR-TRE-87acfbcc-72
0.211
MAR-TRE-4f39ef4a-35
0.211
MAR-TRE-d3c2bf0e-8
0.209
MAR-TRE-4f39ef4a-87
0.208
MAR-TRE-4f39ef4a-54
0.208
MAR-TRE-4f39ef4a-48
0.208
MAR-TRE-d3c2bf0e-18
0.207
JOH-IMS-1436231f-5
0.207
MAR-TRE-4f39ef4a-5
0.207
MAR-TRE-d3c2bf0e-65
0.206
MAR-TRE-4f39ef4a-68
0.205
MAR-TRE-4f39ef4a-67
0.205
MAR-TRE-fffca54f-71
0.203
MAR-TRE-d3c2bf0e-2
0.203
MAR-TRE-8190bb11-97
0.203
MAR-TRE-4f39ef4a-90
0.203
MAR-TRE-4f39ef4a-46
0.202
MAR-TRE-36bf7dba-78
0.202
MAR-TRE-4f39ef4a-50
0.202
MAR-TRE-d3c2bf0e-15
0.200
MAR-TRE-d3c2bf0e-38
0.200
MAR-TRE-d3c2bf0e-48
0.200
MAR-TRE-a9136c7b-62
0.200
MAR-TRE-4f39ef4a-31
0.200
MAR-TRE-4f39ef4a-69
0.197
MAR-TRE-d3c2bf0e-29
0.197
MAR-TRE-d3c2bf0e-78
0.196
MAR-TRE-423310b6-74
0.195
MED-COV-4280ac29-23
0.195
MAR-TRE-4f39ef4a-29
0.195
MAR-TRE-4f39ef4a-76
0.195
MAR-TRE-d3c2bf0e-59
0.194