Molecular Properties | |
SMILES: | COC(=O)CC(=O)CSc1nc2c(cc1C#N)CCCCC2 |
MW: | 318.1 |
Fraction sp3: | 0.5 |
HBA: | 6 |
HBD: | 0 |
Rotatable Bonds: | 5 |
TPSA: | 80.05 |
cLogP: | 2.45 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-9853878298 |
MolPort: | MolPort-002-277-096 |
beta-keto/anhydride
Ketones
aliphatic ketone not ring and not di-carbonyl
Ketone
Ester
Long aliphatic chain
MAR-TRE-0fda4e82-13
0.833
MAR-TRE-1c920f6f-56
0.671
MAR-TRE-1c920f6f-15
0.671
MAR-TRE-14ce9fd6-22
0.667
MAR-TRE-1c920f6f-25
0.614
MAR-TRE-14ce9fd6-19
0.600
MAR-TRE-1c920f6f-17
0.600
MAR-TRE-14ce9fd6-20
0.592
MAR-TRE-1c920f6f-1
0.578
MAR-TRE-1c920f6f-58
0.553
MAR-TRE-14ce9fd6-81
0.548
MAR-TRE-14ce9fd6-6
0.547
MAR-TRE-1c920f6f-38
0.534
MAR-TRE-14ce9fd6-91
0.522
MAR-TRE-14ce9fd6-5
0.520
MAR-TRE-14ce9fd6-11
0.519
MAR-TRE-14ce9fd6-76
0.514
MAR-TRE-14ce9fd6-12
0.500
MAR-TRE-14ce9fd6-93
0.500
MAR-TRE-0fda4e82-36
0.500
MAR-TRE-14ce9fd6-80
0.493
MAR-TRE-14ce9fd6-7
0.489
MAR-TRE-14ce9fd6-96
0.486
MAR-TRE-14ce9fd6-79
0.480
MAR-TRE-14ce9fd6-42
0.476
MAR-TRE-14ce9fd6-14
0.463
MAR-TRE-0fda4e82-68
0.456
MAR-TRE-1c920f6f-19
0.456
MAR-TRE-a3327163-8
0.455
MAR-TRE-1c920f6f-13
0.451
MAR-TRE-14ce9fd6-92
0.434
MAR-TRE-14ce9fd6-75
0.429
MAR-TRE-14ce9fd6-46
0.410
MAR-TRE-14ce9fd6-90
0.400
MAR-TRE-14ce9fd6-18
0.393
MAR-TRE-6c5ef77a-27
0.378
MAR-TRE-a3327163-6
0.369
MAR-TRE-1c920f6f-16
0.365
MAR-TRE-a3327163-5
0.362
MAR-TRE-14ce9fd6-40
0.351
MAR-TRE-1c920f6f-68
0.333
MAR-TRE-14ce9fd6-15
0.297
MAR-TRE-6c5ef77a-37
0.293
MAR-TRE-6c5ef77a-71
0.292
MAR-TRE-1c920f6f-85
0.289
MAR-TRE-a3327163-82
0.284
MAR-TRE-0fda4e82-46
0.283
MAR-TRE-0fda4e82-42
0.283
MAR-TRE-6c5ef77a-5
0.283
MAR-TRE-a3327163-21
0.276
MAR-TRE-6c5ef77a-18
0.276
MAR-TRE-6c5ef77a-48
0.274
MAR-TRE-a3327163-25
0.273
MAR-TRE-0fda4e82-8
0.273
MAR-TRE-0fda4e82-6
0.272
MAR-TRE-0fda4e82-82
0.272
MAR-TRE-6c5ef77a-31
0.271
MAR-TRE-a3327163-24
0.269
MAR-TRE-14ce9fd6-86
0.267
MAR-TRE-6c5ef77a-9
0.266
MAR-TRE-a3327163-37
0.266
MAR-TRE-1c920f6f-96
0.265
MAR-TRE-a3327163-71
0.265
MAR-TRE-14ce9fd6-70
0.264
MAR-TRE-0fda4e82-19
0.262
MAR-TRE-0fda4e82-53
0.260
MAR-TRE-a3327163-7
0.259
MAR-TRE-1c920f6f-94
0.258
MAR-TRE-0fda4e82-30
0.253
MAR-TRE-a3327163-18
0.252
MAR-TRE-14ce9fd6-4
0.250
MAR-TRE-a3327163-60
0.250
MAR-TRE-6c5ef77a-28
0.248
MAR-TRE-1c920f6f-100
0.247
MAR-TRE-6c5ef77a-67
0.247
MAR-TRE-a3327163-88
0.247
MAR-TRE-fd17a9b8-23
0.245
MAR-TRE-0fda4e82-76
0.245
MAR-TRE-6c5ef77a-29
0.243
MAR-TRE-a3327163-30
0.243
MAR-TRE-6c5ef77a-32
0.243
MAR-TRE-14ce9fd6-1
0.242
MAR-TRE-a3327163-11
0.242
MAR-TRE-1c920f6f-95
0.240
NIC-UNK-64545e17-1
0.239
MAR-TRE-0fda4e82-31
0.238
MAR-TRE-6c5ef77a-68
0.238
MAR-TRE-6c5ef77a-96
0.238
MAR-TRE-1c920f6f-81
0.237
MAR-TRE-6c5ef77a-17
0.236
MAR-TRE-d0525fbf-93
0.235
MAR-TRE-a3327163-1
0.235
MAR-TRE-0fda4e82-84
0.235
MAR-TRE-1c920f6f-10
0.234
MAR-TRE-6c5ef77a-23
0.233
MAR-TRE-6c5ef77a-14
0.232
MAR-TRE-1c920f6f-20
0.232
MAR-TRE-1c920f6f-29
0.232
MAR-TRE-14ce9fd6-50
0.231
MAT-POS-b5746674-18
0.231