Molecular Properties | |
SMILES: | N#Cc1ccc(CCCNC(=O)CC(O)O)cc1 |
MW: | 248.282 |
Fraction sp3: | 0.38 |
HBA: | 4 |
HBD: | 3 |
Rotatable Bonds: | 6 |
TPSA: | 93.35 |
cLogP: | 0.30788 |
Covalent Warhead: | ✔️ |
Covalent Fragment: | ✗ |
non_ring_acetal
Aliphatic long chain
het-C-het not in ring
Long aliphatic chain
AAR-POS-d2a4d1df-21
NEL-UNI-1464a899-8
0.769
NEL-UNI-1464a899-1
0.654
NEL-UNI-1464a899-2
0.642
NEL-UNI-1464a899-4
0.604
NEL-UNI-1464a899-7
0.492
NEL-UNI-1464a899-5
0.400
MAK-UNK-f983951f-23
0.397
NEL-UNI-1464a899-6
0.393
MAR-TRE-14ce9fd6-62
0.379
SWA-SYN-6423ea73-7
0.324
SWA-SYN-d2e6fa14-7
0.324
AAR-POS-d2a4d1df-21
0.314
DRR-IMP-38dce17f-7
0.313
MAK-UNK-6ca90168-14
0.313
MAK-UNK-acefcb18-8
0.288
SAD-SAT-29425be4-15
0.287
NIC-BIO-a68395b7-2
0.286
MAR-TRE-1c920f6f-97
0.286
MAR-TRE-0fda4e82-11
0.284
PET-SGC-708ec5d8-1
0.282
DRR-IMP-dff87f5e-9
0.278
MAK-UNK-987948f6-3
0.275
MAR-TRE-2fd8122f-69
0.273
TRY-UNI-1fd04853-8
0.272
MAR-TRE-14ce9fd6-55
0.265
MAR-TRE-1c920f6f-75
0.263
MAR-TRE-0fda4e82-81
0.263
MAR-TRE-0fda4e82-14
0.263
RAL-THA-2d450e86-5
0.263
MAR-TRE-1c920f6f-59
0.254
MAR-TRE-0fda4e82-1
0.247
MAR-TRE-14ce9fd6-52
0.246
MAT-GIT-deadff56-1
0.244
JOH-MEM-4bb7e4cc-1
0.244
DUN-NEW-f8ce3686-12
0.244
MAR-TRE-a3327163-53
0.244
MAR-TRE-0fda4e82-56
0.244
MAR-TRE-a3327163-42
0.244
MAK-UNK-be3f299e-6
0.240
MAK-UNK-9955b1f3-11
0.239
MAR-TRE-14ce9fd6-29
0.239
ROB-UNI-b2e39629-5
0.239
AAR-UNI-c25c2f1e-56
0.238
MAR-TRE-1c920f6f-65
0.235
MAR-TRE-f6f5f473-65
0.235
MAR-TRE-a3327163-43
0.235
MAR-TRE-a3327163-32
0.235
SAD-SAT-f2e2579e-10
0.233
ROB-UNI-b2e39629-12
0.232
IND-SYN-2c708b29-4
0.231
MAR-TRE-0fda4e82-24
0.231
BEN-DND-61647d40-8
0.231
ALE-UNK-fca05062-4
0.229
RIT-AID-1c9a4e61-1
0.228
MAR-TRE-1c920f6f-91
0.228
LON-WEI-4d77710c-32
0.227
LON-WEI-5e7d1b3e-32
0.227
AAR-UNI-c25c2f1e-74
0.225
PET-SGC-0ecb2cfe-1
0.225
WIL-UNI-354943b6-2
0.224
MAR-TRE-6a44bbf2-73
0.224
SAD-SAT-65574d3f-2
0.224
ALP-UNI-fe744232-3
0.222
PED-UNI-b79f0f51-2
0.222
ALP-POS-02c6a514-39
0.221
ALP-POS-b0bc6a46-24
0.221
MAR-TRE-14ce9fd6-84
0.221
MAK-UNK-72659d64-2
0.221
AAR-UNI-c25c2f1e-102
0.220
SCO-VAN-260d9628-4
0.220
MAR-TRE-14ce9fd6-33
0.220
JOH-UNK-14e6adc5-2
0.219
ANN-UNI-26382800-3
0.219
MAK-UNK-194150d3-8
0.218
MAT-POS-ee51dedd-1
0.218
MAK-UNK-72659d64-1
0.217
FAB-UNK-2931f40a-1
0.216
WIL-LEE-23e8b574-2
0.216
MAK-UNK-72659d64-10
0.215
MAR-TRE-4f39ef4a-27
0.215
DAR-DIA-23aa0b97-4
0.215
DAR-DIA-23aa0b97-6
0.215
PET-SGC-cb83a00c-1
0.215
MAR-TRE-0fda4e82-77
0.215
MAR-TRE-14ce9fd6-34
0.215
ANT-DIA-b7f58f21-9
0.213
ROB-UNI-b2e39629-8
0.213
ROB-UNI-b2e39629-10
0.213
ANT-DIA-b7f58f21-8
0.213
ROB-UNI-b2e39629-1
0.213
PAT-UNK-b2d83456-1
0.213
ALP-POS-780445ae-6
0.213
JAC-SHE-cfe9e938-1
0.213
PAU-WEI-b9b69149-6
0.213
MAK-UNK-ec98eaf6-53
0.212
TAM-UNI-d1c3dd9f-17
0.212
MAK-UNK-6ca90168-29
0.211
SAD-SAT-1f400d17-7
0.211
MAR-TRE-6c5ef77a-57
0.211
MAR-TRE-14ce9fd6-59
0.211