Molecular Properties | |
SMILES: | COc1cc(Cn2ccn(Cc3cc(OC)cc(OC)c3)c2=[Au+]Cl)cc(OC)c1 |
MW: | 600.11 |
Fraction sp3: | 0.29 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 8 |
TPSA: | 46.78 |
cLogP: | 4.19 |
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-d3c2bf0e-70
0.587
MAR-TRE-d3c2bf0e-66
0.491
MAR-TRE-d3c2bf0e-69
0.491
MAR-TRE-d3c2bf0e-59
0.431
MAR-TRE-d3c2bf0e-55
0.415
MAR-TRE-d3c2bf0e-54
0.383
MAR-TRE-d3c2bf0e-68
0.379
MAR-TRE-d3c2bf0e-27
0.367
MAR-TRE-4f39ef4a-65
0.357
MAR-TRE-d3c2bf0e-57
0.345
MAR-TRE-d3c2bf0e-29
0.345
MAR-TRE-d3c2bf0e-13
0.339
MAR-TRE-d3c2bf0e-41
0.333
MAR-TRE-d3c2bf0e-65
0.327
MAR-TRE-d3c2bf0e-2
0.323
MAR-TRE-d3c2bf0e-19
0.310
MAR-TRE-d3c2bf0e-32
0.292
MAR-TRE-d3c2bf0e-72
0.286
MAR-TRE-d3c2bf0e-51
0.281
MAR-TRE-d3c2bf0e-47
0.281
MAR-TRE-d3c2bf0e-73
0.281
MAR-TRE-d3c2bf0e-37
0.280
MAR-TRE-d3c2bf0e-63
0.280
MAR-TRE-d3c2bf0e-16
0.277
MAR-TRE-d3c2bf0e-76
0.269
MAR-TRE-d3c2bf0e-34
0.267
MAR-TRE-d0525fbf-59
0.266
MAR-TRE-4b834d9a-34
0.266
MAR-TRE-d3c2bf0e-82
0.264
MAR-TRE-d3c2bf0e-52
0.263
MAR-TRE-7f7bb9f0-10
0.263
MAR-TRE-4f39ef4a-70
0.262
MAR-TRE-d0525fbf-46
0.259
MAR-TRE-3e4e6814-42
0.259
MAR-TRE-d3c2bf0e-3
0.258
MAR-TRE-d0525fbf-67
0.256
MAR-TRE-d3c2bf0e-75
0.254
MAR-TRE-4f39ef4a-33
0.254
MAR-TRE-4f39ef4a-16
0.253
MAR-TRE-4f39ef4a-55
0.247
MAR-TRE-d3c2bf0e-36
0.246
MAR-TRE-d3c2bf0e-1
0.242
MAR-TRE-d3c2bf0e-62
0.242
MAR-TRE-d3c2bf0e-64
0.242
MAR-TRE-d0525fbf-16
0.241
MAR-TRE-d0525fbf-18
0.241
MAR-TRE-4f39ef4a-39
0.240
MAR-TRE-4f39ef4a-34
0.238
MAR-TRE-4f39ef4a-60
0.238
MAR-TRE-4f39ef4a-73
0.238
MAR-TRE-3e4e6814-44
0.238
MAR-TRE-d3c2bf0e-23
0.237
MAR-TRE-d3c2bf0e-44
0.236
MAR-TRE-3e4e6814-87
0.236
MAR-TRE-4f39ef4a-23
0.235
MAR-TRE-d3c2bf0e-21
0.233
MAR-TRE-d3c2bf0e-60
0.233
MAR-TRE-d3c2bf0e-71
0.232
MAR-TRE-d3c2bf0e-22
0.232
MAR-TRE-d3c2bf0e-7
0.231
MAR-TRE-4f39ef4a-87
0.231
MAR-TRE-d3c2bf0e-26
0.228
MAR-TRE-d3c2bf0e-10
0.227
MAR-TRE-d3c2bf0e-38
0.226
MAR-TRE-d3c2bf0e-48
0.226
MAR-TRE-d3c2bf0e-42
0.226
MAR-TRE-d3c2bf0e-79
0.226
MAR-TRE-4f39ef4a-6
0.225
MAR-TRE-aca67d11-69
0.224
MAR-TRE-4f39ef4a-12
0.221
MAR-TRE-4f39ef4a-88
0.221
MAR-TRE-d3c2bf0e-50
0.220
MAR-TRE-d3c2bf0e-80
0.220
MAR-TRE-d3c2bf0e-28
0.220
MAR-TRE-d3c2bf0e-46
0.220
PAT-MCD-fb0933e5-1
0.219
MAR-TRE-d3c2bf0e-17
0.219
MAR-TRE-d3c2bf0e-24
0.219
MAR-TRE-d3c2bf0e-58
0.218
MAR-TRE-8a25d817-74
0.217
ANT-STE-dbb91f63-2
0.217
MAR-TRE-d3c2bf0e-45
0.217
MAR-TRE-4f39ef4a-82
0.216
MAR-TRE-4f39ef4a-13
0.216
MAR-TRE-4f39ef4a-32
0.214
MAR-TRE-4f39ef4a-40
0.214
MAR-TRE-4f39ef4a-24
0.213
MAR-TRE-4f39ef4a-25
0.212
MAR-TRE-d3c2bf0e-18
0.212
MAR-TRE-4f39ef4a-44
0.211
MAR-TRE-4f39ef4a-48
0.211
MAR-TRE-4f39ef4a-80
0.209
MAR-TRE-4f39ef4a-89
0.209
MAR-TRE-4f39ef4a-43
0.209
MAR-TRE-4f39ef4a-78
0.209
MAR-TRE-4f39ef4a-20
0.208
AGN-NEW-891393a6-4
0.208
MAR-TRE-2fd8122f-42
0.207
MAR-TRE-d3c2bf0e-43
0.207
MAR-TRE-d3c2bf0e-77
0.207