Molecular Properties | |
SMILES: | Oc1cccc(C(O)Cn2ccn(CC(O)c3cccc(O)c3)c2=[Au+]Cl)c1 |
MW: | 572.08 |
Fraction sp3: | 0.21 |
HBA: | 6 |
HBD: | 4 |
Rotatable Bonds: | 6 |
TPSA: | 90.78 |
cLogP: | 2.94 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
contains_metal
halogen_heteroatom
Halogen-bonded heteroatoms
Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca
Filter9_metal
unacceptable atoms
Undesirable_Elements_Salts
MAR-TRE-4f39ef4a-58
0.727
MAR-TRE-d3c2bf0e-7
0.582
MAR-TRE-4f39ef4a-20
0.424
MAR-TRE-4f39ef4a-39
0.389
MAR-TRE-4f39ef4a-10
0.315
HUN-WAB-5047113b-1
0.303
HUN-WAB-3eeb4ea3-1
0.303
MAR-TRE-d3c2bf0e-41
0.295
HUN-WAB-7263dfed-1
0.295
MAR-TRE-d3c2bf0e-37
0.291
MAR-TRE-d3c2bf0e-3
0.288
MAR-TRE-d3c2bf0e-13
0.281
MAR-TRE-d3c2bf0e-36
0.279
MAR-TRE-d3c2bf0e-72
0.273
MAR-TRE-d3c2bf0e-47
0.270
MAR-TRE-d3c2bf0e-63
0.268
MAR-TRE-d3c2bf0e-33
0.266
MAR-TRE-4f39ef4a-23
0.264
MAR-TRE-4f39ef4a-87
0.261
MAR-TRE-d3c2bf0e-76
0.259
MAR-TRE-d3c2bf0e-42
0.258
MAR-TRE-d3c2bf0e-52
0.254
MAR-TRE-d3c2bf0e-1
0.254
MAR-TRE-d3c2bf0e-5
0.254
MAR-TRE-d3c2bf0e-66
0.254
MAR-TRE-4f39ef4a-25
0.253
MAR-TRE-d3c2bf0e-39
0.250
MAR-TRE-d3c2bf0e-59
0.250
MAR-TRE-66ac689e-41
0.250
MAR-TRE-d3c2bf0e-54
0.250
MAR-TRE-d3c2bf0e-57
0.246
MAR-TRE-d3c2bf0e-65
0.246
MAR-TRE-4f39ef4a-40
0.243
MAR-TRE-8190bb11-71
0.243
MAR-TRE-d3c2bf0e-68
0.243
MAR-TRE-d3c2bf0e-55
0.242
MAR-TRE-d3c2bf0e-6
0.239
MAR-TRE-d3c2bf0e-34
0.239
MAR-TRE-d3c2bf0e-79
0.239
MAR-TRE-d3c2bf0e-62
0.235
MAR-TRE-d3c2bf0e-64
0.235
MAR-TRE-d3c2bf0e-46
0.234
MAR-TRE-d3c2bf0e-82
0.233
MAR-TRE-4f39ef4a-12
0.233
NEH-REV-107bcf72-2
0.233
MAR-TRE-d3c2bf0e-29
0.232
MAR-TRE-d3c2bf0e-17
0.232
MAR-TRE-d3c2bf0e-73
0.231
MAR-TRE-d3c2bf0e-23
0.231
MAR-TRE-d3c2bf0e-70
0.231
MAR-TRE-d3c2bf0e-44
0.230
MAR-TRE-d3c2bf0e-69
0.229
MAR-TRE-4f39ef4a-13
0.228
MAR-TRE-d3c2bf0e-75
0.227
MAR-TRE-d3c2bf0e-8
0.227
MAR-TRE-d3c2bf0e-31
0.227
MAR-TRE-799db12b-48
0.226
MAR-TRE-d3c2bf0e-14
0.226
MAR-TRE-d3c2bf0e-22
0.226
MAR-TRE-d3c2bf0e-11
0.225
MAR-TRE-4f39ef4a-24
0.225
MAR-TRE-4f39ef4a-14
0.224
MAR-TRE-d3c2bf0e-26
0.222
MAR-TRE-66ac689e-84
0.222
MAR-TRE-4f39ef4a-66
0.222
MAR-TRE-4f39ef4a-6
0.221
MAR-TRE-4f39ef4a-70
0.219
MAR-TRE-d3c2bf0e-2
0.219
MAR-TRE-d3c2bf0e-27
0.219
MAR-TRE-4f39ef4a-11
0.218
MAR-TRE-4f39ef4a-21
0.218
MAR-TRE-d3c2bf0e-16
0.216
MAR-TRE-4f39ef4a-88
0.216
MAR-TRE-d3c2bf0e-80
0.215
MAR-TRE-d3c2bf0e-28
0.215
MAR-TRE-d3c2bf0e-24
0.214
MAR-TRE-4f39ef4a-31
0.213
MAR-TRE-4f39ef4a-30
0.212
MAR-TRE-4f39ef4a-63
0.212
MAR-TRE-d3c2bf0e-4
0.212
MAR-TRE-d3c2bf0e-45
0.212
MAR-TRE-4f39ef4a-32
0.211
MAR-TRE-4f39ef4a-55
0.210
MAR-TRE-d3c2bf0e-81
0.210
MAR-TRE-d3c2bf0e-49
0.210
MAR-TRE-d3c2bf0e-21
0.209
MAR-TRE-4f39ef4a-44
0.208
JOH-IMS-1436231f-5
0.207
MAR-TRE-4f39ef4a-5
0.207
MAR-TRE-d3c2bf0e-40
0.206
MAR-TRE-d3c2bf0e-56
0.206
MAR-TRE-4f39ef4a-18
0.205
MAR-TRE-d3c2bf0e-61
0.203
MAR-TRE-d3c2bf0e-43
0.203
MAR-TRE-d3c2bf0e-51
0.203
MAR-TRE-4f39ef4a-41
0.203
AAR-RCN-78cf61f7-1
0.203
MAR-TRE-d3c2bf0e-38
0.200
MAR-TRE-d3c2bf0e-48
0.200
MAR-TRE-4f39ef4a-52
0.198