Molecular Properties | |
SMILES: | O=C(O)CCCC(=O)C(=O)Oc1csc(CCl)n1 |
MW: | 291.0 |
Fraction sp3: | 0.4 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 93.56 |
cLogP: | 1.61 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
alpha_dicarbonyl
diketo group
α-Diketones
Ketones
Filter6_benzyl_halide
Filter41_12_dicarbonyl
1,2-dicarbonyl not in ring
Ketone
Ester
Long aliphatic chain
Oxalyl
Alkyl Halide
MAR-TRE-36bf7dba-53
0.516
MAR-TRE-36bf7dba-97
0.508
MAR-TRE-36bf7dba-87
0.500
MAR-TRE-36bf7dba-31
0.492
MAR-TRE-36bf7dba-91
0.492
MAR-TRE-36bf7dba-89
0.469
MAR-TRE-36bf7dba-99
0.468
MAR-TRE-36bf7dba-43
0.468
MAR-TRE-36bf7dba-9
0.460
MAR-TRE-36bf7dba-90
0.444
MAR-TRE-36bf7dba-41
0.433
MAR-TRE-36bf7dba-67
0.433
MAR-TRE-36bf7dba-23
0.431
MAR-TRE-36bf7dba-51
0.418
MAR-TRE-36bf7dba-36
0.418
MAR-TRE-36bf7dba-69
0.415
MAR-TRE-36bf7dba-95
0.414
MAR-TRE-36bf7dba-1
0.412
MAR-TRE-36bf7dba-22
0.406
MAR-TRE-36bf7dba-30
0.406
MAR-TRE-36bf7dba-68
0.397
MAR-TRE-36bf7dba-76
0.397
MAR-TRE-36bf7dba-37
0.394
MAR-TRE-36bf7dba-56
0.389
MAR-TRE-36bf7dba-28
0.386
MAR-TRE-36bf7dba-14
0.380
MAR-TRE-36bf7dba-40
0.375
MAR-TRE-36bf7dba-64
0.370
MAR-TRE-36bf7dba-74
0.370
MAR-TRE-36bf7dba-84
0.365
MAR-TRE-36bf7dba-63
0.364
MAR-TRE-36bf7dba-47
0.360
MAR-TRE-36bf7dba-81
0.358
MAR-TRE-36bf7dba-48
0.358
MAR-TRE-36bf7dba-82
0.358
MAR-TRE-36bf7dba-54
0.355
MAR-TRE-36bf7dba-44
0.355
MAR-TRE-36bf7dba-34
0.352
MAR-TRE-36bf7dba-11
0.351
MAR-TRE-36bf7dba-78
0.351
MAR-TRE-36bf7dba-66
0.350
MAR-TRE-36bf7dba-52
0.346
MAR-TRE-36bf7dba-73
0.345
MAR-TRE-36bf7dba-42
0.338
MAR-TRE-36bf7dba-75
0.329
MAR-TRE-36bf7dba-12
0.329
MAR-TRE-36bf7dba-49
0.328
MAR-TRE-36bf7dba-86
0.328
MAR-TRE-36bf7dba-35
0.321
MAR-TRE-36bf7dba-71
0.321
MAR-TRE-36bf7dba-80
0.319
MAR-TRE-36bf7dba-98
0.316
MAR-TRE-36bf7dba-93
0.316
MAR-TRE-36bf7dba-19
0.315
MAR-TRE-36bf7dba-60
0.315
MAR-TRE-36bf7dba-7
0.313
MAR-TRE-36bf7dba-29
0.312
MAR-TRE-36bf7dba-33
0.310
MAR-TRE-36bf7dba-2
0.309
MAR-TRE-36bf7dba-50
0.306
MAR-TRE-36bf7dba-62
0.306
MAR-TRE-36bf7dba-26
0.304
MAR-TRE-36bf7dba-70
0.304
MAR-TRE-36bf7dba-39
0.304
MAR-TRE-36bf7dba-88
0.304
MAR-TRE-36bf7dba-25
0.303
MAR-TRE-36bf7dba-96
0.299
MAR-TRE-36bf7dba-6
0.299
MAR-TRE-36bf7dba-65
0.296
MAR-TRE-36bf7dba-79
0.296
MAR-TRE-36bf7dba-20
0.296
MAR-TRE-36bf7dba-55
0.295
MAR-TRE-36bf7dba-45
0.295
MAR-TRE-36bf7dba-94
0.295
MAR-TRE-36bf7dba-8
0.292
MAR-TRE-36bf7dba-59
0.289
MAR-TRE-36bf7dba-10
0.287
MAR-TRE-36bf7dba-85
0.287
MAR-TRE-36bf7dba-57
0.282
MAR-TRE-36bf7dba-72
0.282
MAR-TRE-36bf7dba-5
0.282
MAR-TRE-36bf7dba-27
0.281
MAR-TRE-36bf7dba-100
0.280
MAR-TRE-36bf7dba-21
0.278
MAR-TRE-36bf7dba-3
0.278
MAR-TRE-36bf7dba-46
0.271
MAR-TRE-36bf7dba-92
0.271
MAR-TRE-36bf7dba-83
0.269
MAR-TRE-36bf7dba-58
0.268
MAR-TRE-36bf7dba-38
0.262
MAR-TRE-36bf7dba-32
0.253
MAR-TRE-36bf7dba-15
0.247
MAR-TRE-aca67d11-65
0.243
MAR-TRE-36bf7dba-61
0.242
MAR-TRE-423310b6-94
0.240
MAR-TRE-36bf7dba-17
0.240
MAR-TRE-36bf7dba-77
0.240
MAR-TRE-36bf7dba-13
0.237
MAR-TRE-423310b6-60
0.237
MAR-TRE-aca67d11-72
0.235