Molecular Properties | |
SMILES: | CCOC(=O)C(C)n1ccn(C(C)C(=O)OCC)c1=[Au+]Cl |
MW: | 500.08 |
Fraction sp3: | 0.62 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 6 |
TPSA: | 62.46 |
cLogP: | 2.31 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
contains_metal
halogen_heteroatom
Halogen-bonded heteroatoms
Any atoms except organogens, halogens, P, S, K, Na, Mg, Ca
Carboxylic acid esters
Filter9_metal
aliphatic ester, not lactones
unacceptable atoms
Ester
Undesirable_Elements_Salts
MAR-TRE-d3c2bf0e-71
0.634
MAR-TRE-d3c2bf0e-25
0.561
MAR-TRE-d3c2bf0e-43
0.447
MAR-TRE-d3c2bf0e-26
0.447
MAR-TRE-d3c2bf0e-50
0.429
MAR-TRE-d3c2bf0e-22
0.426
MAR-TRE-d3c2bf0e-74
0.420
MAR-TRE-d3c2bf0e-60
0.412
MAR-TRE-d3c2bf0e-28
0.400
MAR-TRE-d3c2bf0e-14
0.396
MAR-TRE-d3c2bf0e-40
0.396
MAR-TRE-4f39ef4a-90
0.387
MAR-TRE-d3c2bf0e-44
0.375
MAR-TRE-d3c2bf0e-46
0.373
MAR-TRE-4f39ef4a-59
0.362
MAR-TRE-d3c2bf0e-61
0.360
MAR-TRE-d3c2bf0e-56
0.352
MAR-TRE-d3c2bf0e-65
0.340
MAR-TRE-d3c2bf0e-45
0.340
MAR-TRE-4f39ef4a-61
0.328
MAR-TRE-d3c2bf0e-12
0.323
MAR-TRE-d3c2bf0e-78
0.318
MAR-TRE-4f39ef4a-52
0.313
MAR-TRE-4f39ef4a-67
0.308
MAR-TRE-4f39ef4a-68
0.308
MAR-TRE-4f39ef4a-86
0.306
MAR-TRE-d3c2bf0e-58
0.300
MAR-TRE-d3c2bf0e-11
0.300
MAR-TRE-d3c2bf0e-67
0.300
MAR-TRE-d3c2bf0e-18
0.298
MAR-TRE-4f39ef4a-35
0.297
MAR-TRE-d3c2bf0e-52
0.296
MAR-TRE-4f39ef4a-89
0.295
MAR-TRE-4f39ef4a-78
0.295
MAR-TRE-d3c2bf0e-5
0.293
MAR-TRE-4f39ef4a-44
0.292
MAR-TRE-4f39ef4a-48
0.292
MAR-TRE-d3c2bf0e-37
0.292
MAR-TRE-d3c2bf0e-73
0.291
MAR-TRE-4f39ef4a-29
0.290
MAR-TRE-4f39ef4a-83
0.290
MAR-TRE-d3c2bf0e-35
0.288
MAR-TRE-d3c2bf0e-39
0.288
MAR-TRE-d3c2bf0e-33
0.286
MAR-TRE-4f39ef4a-62
0.281
MAR-TRE-d3c2bf0e-15
0.278
MAR-TRE-4f39ef4a-32
0.277
MAR-TRE-4f39ef4a-40
0.277
MAR-TRE-d3c2bf0e-42
0.276
MAR-TRE-4f39ef4a-82
0.275
MAR-TRE-d3c2bf0e-82
0.275
MAR-TRE-4f39ef4a-66
0.274
MAR-TRE-d3c2bf0e-6
0.274
MAR-TRE-4f39ef4a-54
0.273
MAR-TRE-d3c2bf0e-30
0.273
MAR-TRE-4f39ef4a-24
0.271
MAR-TRE-d3c2bf0e-81
0.269
MAR-TRE-d3c2bf0e-59
0.268
MAR-TRE-87acfbcc-13
0.267
MAR-TRE-d3c2bf0e-29
0.267
MAR-TRE-4f39ef4a-88
0.266
MAR-TRE-d3c2bf0e-63
0.265
MAR-TRE-4f39ef4a-21
0.265
MAR-TRE-4f39ef4a-11
0.265
MAR-TRE-d3c2bf0e-8
0.263
MAR-TRE-4f39ef4a-69
0.262
MAR-TRE-4f39ef4a-10
0.261
MAR-TRE-d3c2bf0e-48
0.260
MAR-TRE-d3c2bf0e-38
0.260
MAR-TRE-d3c2bf0e-77
0.259
MAR-TRE-4f39ef4a-30
0.257
MAR-TRE-4f39ef4a-13
0.257
MAR-TRE-d3c2bf0e-76
0.255
MAR-TRE-f5c2d31c-77
0.254
MAR-TRE-4f39ef4a-80
0.254
MAR-TRE-a78003aa-96
0.254
MAR-TRE-4f39ef4a-9
0.253
MAR-TRE-d3c2bf0e-2
0.250
MAR-TRE-d3c2bf0e-9
0.250
MAR-TRE-4f39ef4a-6
0.250
MAR-TRE-a78003aa-63
0.250
MAR-TRE-4f39ef4a-18
0.247
MAR-TRE-4f39ef4a-74
0.246
MAR-TRE-423310b6-23
0.246
ALE-UNK-fca05062-5
0.246
MAR-TRE-d3c2bf0e-4
0.246
MAR-TRE-4f39ef4a-50
0.241
MAR-TRE-4f39ef4a-63
0.239
MAR-TRE-4f39ef4a-76
0.239
MAR-TRE-4f39ef4a-75
0.238
MAR-TRE-4f39ef4a-87
0.238
MAR-TRE-d3c2bf0e-53
0.238
MAR-TRE-4f39ef4a-57
0.237
MAR-TRE-0fda4e82-80
0.237
MAR-TRE-4f39ef4a-45
0.236
MAR-TRE-e82e6c98-13
0.236
MAR-TRE-4f39ef4a-14
0.235
MAR-TRE-e86a56b5-9
0.234
MAR-TRE-4f39ef4a-28
0.234
MAR-TRE-4f39ef4a-84
0.234