Molecular Properties | |
SMILES: | CCOC(=O)C(C#N)C(=O)c1ccc(NC(=O)c2cccc(OC)c2)cc1 |
MW: | 366.12 |
Fraction sp3: | 0.2 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 7 |
TPSA: | 105.49 |
cLogP: | 2.83 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
MolPort: | MolPort-003-179-985 |
beta-keto/anhydride
Carboxylic acid esters
aliphatic ester, not lactones
Ketone
Ester
MAR-TRE-1c920f6f-98
0.606
MAR-TRE-0fda4e82-80
0.463
MAR-TRE-fd17a9b8-63
0.376
LON-WEI-5e7d1b3e-68
0.344
LON-WEI-4d77710c-68
0.344
MAT-POS-ea426761-10
0.344
ANN-UNI-26382800-6
0.301
MAR-TRE-fd17a9b8-56
0.293
DAV-IMP-59dd6621-3
0.292
MAR-TRE-a9136c7b-78
0.290
MAR-TRE-8a25d817-18
0.287
MAR-TRE-aca67d11-8
0.287
CHR-SOS-7098f804-8
0.286
MAR-TRE-799db12b-87
0.283
MAR-TRE-8190bb11-70
0.280
JOH-UNI-c7afdb96-4
0.279
MAR-TRE-6a44bbf2-76
0.279
MAR-TRE-8190bb11-58
0.278
MAR-TRE-9d18ae8c-13
0.277
MAR-TRE-92684b97-14
0.275
JON-UNI-bb9dc649-20
0.273
MAR-TRE-f5c2d31c-15
0.273
MAR-TRE-0fda4e82-59
0.273
CHA-MCP-85291e1d-6
0.272
MAR-TRE-4f781e27-35
0.272
UNK-CYC-68f84b31-80
0.271
MAR-TRE-3e4e6814-45
0.271
JOH-UNI-c7afdb96-8
0.271
MAR-TRE-66ac689e-93
0.270
JOH-UNI-c7afdb96-13
0.267
EDJ-MED-e58735b6-1
0.267
MAR-TRE-66ac689e-98
0.267
MAR-TRE-0fda4e82-74
0.267
AAR-UNI-c25c2f1e-74
0.265
MAR-TRE-a9136c7b-9
0.265
JOH-UNI-c7afdb96-14
0.265
JON-UNI-bb9dc649-6
0.264
JOH-UNI-c7afdb96-7
0.264
MAR-TRE-f5c2d31c-97
0.264
MAR-TRE-799db12b-39
0.264
CHA-MCP-85291e1d-3
0.263
MAR-TRE-799db12b-90
0.263
MAR-TRE-92684b97-77
0.261
MAR-TRE-66ac689e-97
0.261
MAR-TRE-4f781e27-37
0.261
UNK-CYC-68f84b31-83
0.260
MAT-POS-b5746674-23
0.259
JOH-UNI-c7afdb96-6
0.258
MAR-TRE-4f781e27-56
0.258
MAR-TRE-9d18ae8c-86
0.258
MAR-TRE-3159af1a-33
0.255
MAR-TRE-4b834d9a-43
0.255
KEI-TRE-d5e2018a-58
0.255
MAR-TRE-0fda4e82-31
0.255
CHR-SOS-7098f804-6
0.253
JOH-UNI-c7afdb96-11
0.253
MAR-TRE-a3327163-40
0.253
AAR-UNI-c25c2f1e-97
0.253
MAR-TRE-a9136c7b-98
0.253
MAR-TRE-0fda4e82-72
0.253
CHR-SOS-7098f804-12
0.250
MAR-TRE-e86a56b5-16
0.250
BEN-DND-1e24cf73-6
0.250
BEN-DND-1e24cf73-7
0.250
MAR-TRE-4f781e27-20
0.250
AAR-POS-fca48359-1
0.250
MAR-TRE-6c5ef77a-25
0.250
MAR-TRE-6c5ef77a-62
0.250
MAR-TRE-a3327163-82
0.250
MAR-TRE-66ac689e-88
0.250
BEN-VAN-5787f7d3-13
0.248
MAR-TRE-92684b97-25
0.247
MAR-TRE-f6f5f473-91
0.247
RIT-UNK-fa3975ff-1
0.247
AAR-UNI-c25c2f1e-30
0.247
AAR-UNI-c25c2f1e-89
0.247
MAR-TRE-e86a56b5-43
0.245
MAR-TRE-74c6519b-19
0.245
MAR-TRE-6a44bbf2-71
0.245
MAR-TRE-92684b97-29
0.245
MAR-TRE-3e4e6814-87
0.244
MAT-POS-b5746674-65
0.244
MAR-TRE-b77b7921-47
0.243
MAR-TRE-3e4e6814-8
0.243
UNK-CYC-68f84b31-79
0.243
MAT-POS-ea426761-12
0.243
LON-WEI-5e7d1b3e-12
0.242
LON-WEI-4d77710c-12
0.242
MAR-TRE-9d18ae8c-19
0.242
MAR-TRE-9d18ae8c-24
0.242
MAR-TRE-8190bb11-69
0.242
ALP-POS-02c6a514-25
0.241
MAR-TRE-a9136c7b-5
0.240
MAR-TRE-6c5ef77a-16
0.240
MAR-TRE-6c5ef77a-67
0.240
MAR-TRE-a3327163-88
0.240
MAR-TRE-66ac689e-51
0.239
JOH-UNI-c7afdb96-12
0.238
MAR-TRE-4f781e27-47
0.237
MAR-TRE-2fd8122f-97
0.237