Molecular Properties | |
SMILES: | OCCCCn1ccn(CCCCO)c1=[Au+]Cl |
MW: | 444.09 |
Fraction sp3: | 0.73 |
HBA: | 4 |
HBD: | 2 |
Rotatable Bonds: | 8 |
TPSA: | 50.32 |
cLogP: | 1.6 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
contains_metal
halogen_heteroatom
Aliphatic long chain
Halogen-bonded heteroatoms
Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca
Filter9_metal
unacceptable atoms
Undesirable_Elements_Salts
MAR-TRE-d3c2bf0e-82
0.639
MAR-TRE-d3c2bf0e-36
0.537
MAR-TRE-d3c2bf0e-52
0.455
MAR-TRE-d3c2bf0e-34
0.447
MAR-TRE-d3c2bf0e-64
0.438
MAR-TRE-d3c2bf0e-17
0.429
MAR-TRE-d3c2bf0e-47
0.413
MAR-TRE-d3c2bf0e-21
0.404
MAR-TRE-d3c2bf0e-37
0.400
MAR-TRE-d3c2bf0e-62
0.380
MAR-TRE-d3c2bf0e-1
0.380
MAR-TRE-d3c2bf0e-75
0.375
MAR-TRE-d3c2bf0e-3
0.373
MAR-TRE-d3c2bf0e-63
0.366
MAR-TRE-4f39ef4a-88
0.364
MAR-TRE-d3c2bf0e-65
0.356
MAR-TRE-d3c2bf0e-72
0.341
MAR-TRE-4f39ef4a-74
0.333
MAR-TRE-d3c2bf0e-42
0.333
MAR-TRE-d3c2bf0e-73
0.327
MAR-TRE-d3c2bf0e-59
0.327
MAR-TRE-4f39ef4a-82
0.323
MAR-TRE-4f39ef4a-45
0.317
MAR-TRE-d3c2bf0e-54
0.316
MAR-TRE-d3c2bf0e-79
0.308
MAR-TRE-d3c2bf0e-78
0.300
MAR-TRE-d3c2bf0e-14
0.298
MAR-TRE-d3c2bf0e-29
0.296
MAR-TRE-d3c2bf0e-38
0.295
MAR-TRE-d3c2bf0e-48
0.295
MAR-TRE-d3c2bf0e-13
0.288
MAR-TRE-4f39ef4a-87
0.286
MAR-TRE-d3c2bf0e-67
0.283
MAR-TRE-d3c2bf0e-58
0.283
MAR-TRE-d3c2bf0e-46
0.280
MAR-TRE-d3c2bf0e-41
0.280
MAR-TRE-d3c2bf0e-18
0.279
MAR-TRE-d3c2bf0e-81
0.277
MAR-TRE-d3c2bf0e-44
0.277
MAR-TRE-4f39ef4a-70
0.276
MAR-TRE-d3c2bf0e-2
0.276
MAR-TRE-d3c2bf0e-23
0.275
MAR-TRE-d3c2bf0e-70
0.275
MAR-TRE-4f39ef4a-12
0.271
MAR-TRE-d3c2bf0e-22
0.271
MAR-TRE-d3c2bf0e-31
0.269
MAR-TRE-d3c2bf0e-57
0.269
MAR-TRE-d3c2bf0e-19
0.269
MAR-TRE-d3c2bf0e-32
0.269
MAR-TRE-d3c2bf0e-69
0.268
MAR-TRE-4f39ef4a-23
0.267
MAR-TRE-4f39ef4a-33
0.266
MAR-TRE-d3c2bf0e-43
0.265
MAR-TRE-d3c2bf0e-77
0.265
MAR-TRE-d3c2bf0e-26
0.265
MAR-TRE-d3c2bf0e-55
0.264
MAR-TRE-d3c2bf0e-7
0.263
MAR-TRE-d3c2bf0e-25
0.261
MAR-TRE-d3c2bf0e-15
0.260
MAR-TRE-4f39ef4a-78
0.259
MAR-TRE-d3c2bf0e-10
0.259
MAR-TRE-4f39ef4a-43
0.259
MAR-TRE-d3c2bf0e-9
0.255
MAR-TRE-d3c2bf0e-28
0.255
MAR-TRE-d3c2bf0e-80
0.255
MAR-TRE-d3c2bf0e-66
0.254
MAR-TRE-4f39ef4a-6
0.254
MAR-TRE-4f39ef4a-28
0.254
MAR-TRE-d3c2bf0e-74
0.250
MAR-TRE-d3c2bf0e-45
0.250
MAR-TRE-4f39ef4a-61
0.250
MAR-TRE-d3c2bf0e-24
0.250
MAR-TRE-d3c2bf0e-49
0.250
MAR-TRE-4f39ef4a-16
0.246
MAR-TRE-4f39ef4a-72
0.246
MAR-TRE-d3c2bf0e-8
0.245
MAR-TRE-d3c2bf0e-60
0.245
MAR-TRE-d3c2bf0e-33
0.245
MAR-TRE-d3c2bf0e-40
0.245
MAR-TRE-d3c2bf0e-71
0.245
MAR-TRE-4f39ef4a-76
0.242
MAR-TRE-d3c2bf0e-68
0.241
MAR-TRE-4f39ef4a-75
0.241
MAR-TRE-d3c2bf0e-56
0.241
MAR-TRE-4f39ef4a-56
0.238
MAR-TRE-4f39ef4a-59
0.237
MAR-TRE-4f39ef4a-80
0.237
MAR-TRE-4f39ef4a-89
0.237
MAR-TRE-4f39ef4a-66
0.237
MAR-TRE-4f39ef4a-25
0.236
MAR-TRE-4f39ef4a-67
0.234
MAR-TRE-4f39ef4a-20
0.234
MAR-TRE-4f39ef4a-68
0.234
MAR-TRE-d3c2bf0e-27
0.233
MAR-TRE-d3c2bf0e-51
0.233
MAR-TRE-d3c2bf0e-50
0.231
MAR-TRE-4f39ef4a-58
0.231
MAR-TRE-4f39ef4a-27
0.231
MAR-TRE-4f39ef4a-15
0.230
MAR-TRE-4f39ef4a-86
0.230