Molecular Properties | |
SMILES: | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O |
MW: | 376.453 |
Fraction sp3: | 0.55 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 9 |
TPSA: | 95.94 |
cLogP: | 1.6046 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-1143592114 |
MolPort: | MolPort-003-847-049 |
Carboxylic acid esters
aliphatic ester, not lactones
Ester
Long aliphatic chain
AAR-POS-d2a4d1df-1
DAV-UNI-bdcebb58-1
1.000
DAV-UNI-bdcebb58-4
0.833
FRA-BIO-8bf1eac9-4
0.463
JOH-UNI-8a168a37-1
0.417
SER-UNI-400afb01-4
0.350
MAR-SOS-82e3a7c7-1
0.327
MAR-SOS-c7881798-2
0.327
VAL-ASS-c8151e3f-1
0.327
MAK-UNK-10dfa458-9
0.314
MAK-UNK-af83ef51-2
0.314
ARI-TAT-5792557e-16
0.308
VAL-ASS-db6a4353-1
0.306
MAK-UNK-df1a028e-4
0.304
MAR-TRE-74c6519b-24
0.300
DAV-UNI-bdcebb58-2
0.297
LON-WEI-b8d98729-5
0.297
MAR-TRE-2fd8122f-16
0.288
ARI-TAT-5792557e-25
0.288
VAL-UNK-82caa8e7-1
0.286
MAR-TRE-3e4e6814-96
0.284
DAV-UNI-bdcebb58-3
0.281
MAR-TRE-fd17a9b8-5
0.279
GIA-UNK-d2defdc3-9
0.277
MAR-SOS-c7881798-11
0.276
MAR-SOS-82e3a7c7-10
0.276
SHA-THE-408e7524-7
0.272
DRA-CSI-47e38074-3
0.271
MAR-TRE-d3c2bf0e-11
0.271
AHN-SAT-de2502ba-1
0.269
GIA-UNK-d2defdc3-7
0.266
MAK-UNK-194150d3-4
0.265
MAK-UNK-10dfa458-39
0.264
DRA-CSI-47e38074-2
0.263
GIA-UNK-595fac82-5
0.261
ALE-UNK-fca05062-7
0.261
UNK-CYC-68f84b31-22
0.259
MAK-UNK-a7992eb3-21
0.259
DAN-MCD-34fd4f29-1
0.257
LAU-FAC-8471e121-1
0.256
DRA-CSI-47e38074-4
0.256
MAR-SOS-c7881798-9
0.255
MAR-SOS-82e3a7c7-9
0.255
MAR-TRE-87acfbcc-18
0.252
ALP-POS-3fc1724e-6
0.250
DRA-CSI-47e38074-10
0.250
DRA-CSI-47e38074-16
0.250
GIA-UNK-d2defdc3-6
0.250
MAK-UNK-1bb0b7ee-13
0.248
AAR-POS-fca48359-7
0.248
FAR-UNI-736b943a-4
0.248
MAT-POS-b5746674-130
0.248
MAR-TRE-6a44bbf2-9
0.247
ALE-UNK-fca05062-8
0.247
MAK-UNK-27459e11-2
0.247
ANT-DIA-b7f58f21-4
0.247
MAK-UNK-ec98eaf6-49
0.245
DRA-CSI-47e38074-6
0.245
MAR-TRE-9c797165-84
0.245
DRA-CSI-47e38074-5
0.244
TAT-ENA-80bfd3e5-41
0.243
MAK-UNK-b1d4dcd7-6
0.243
BEN-DND-362d364a-1
0.243
DUN-NEW-f8ce3686-25
0.242
AAR-POS-fca48359-5
0.242
DRA-CSI-47e38074-12
0.241
BAR-COM-4e090d3a-59
0.241
RED-RED-10c9212c-33
0.241
MAT-POS-b5746674-136
0.240
RIC-ARG-a8e88843-4
0.240
RED-RED-10c9212c-36
0.240
SAD-SAT-c989feaa-4
0.240
MAT-POS-b5746674-105
0.239
BAR-COM-4e090d3a-55
0.239
MAR-SOS-c7881798-3
0.239
MAR-SOS-82e3a7c7-2
0.239
DAN-MCD-1c3944e2-1
0.239
MAR-SOS-82e3a7c7-3
0.238
MAK-UNK-194150d3-11
0.238
GIA-UNK-5ec6c2b8-3
0.238
MAR-SOS-c7881798-12
0.238
MAK-UNK-31051d4e-3
0.238
UNK-CYC-68f84b31-77
0.238
PAU-WEI-b9b69149-1
0.238
MAK-UNK-af83ef51-7
0.238
MAK-UNK-10dfa458-12
0.238
JON-UIO-066ce08b-9
0.237
MAT-POS-b5746674-107
0.236
LON-WEI-5e7d1b3e-54
0.236
LON-WEI-4d77710c-54
0.236
JOH-MSK-8ad0fd05-1
0.236
MAT-POS-b5746674-8
0.236
MAT-POS-b5746674-62
0.235
NEL-UNI-1464a899-4
0.235
ALE-UNK-fca05062-6
0.235
FRA-BIO-8bf1eac9-8
0.235
IFT-SAT-023cfffe-5
0.235
MAK-UNK-af83ef51-5
0.235
BEN-DND-93268d01-14
0.234
PAU-UNI-6d15a9f5-1
0.234
MAR-TRE-74c6519b-65
0.234