Molecular Properties | |
SMILES: | CC(=O)NCCc1c[nH]c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc12 |
MW: | 394.38 |
Fraction sp3: | 0.44 |
HBA: | 7 |
HBD: | 6 |
Rotatable Bonds: | 6 |
TPSA: | 161.34 |
cLogP: | -0.882499999999999 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Source | |
Mcule: | MCULE-6703168675 |
acetal
AAR-POS-d2a4d1df-2
MAR-UCB-195bc32d-21
0.564
JOH-MSK-35a8745a-1
0.564
ALE-ACE-2610ee4d-1
0.564
JOH-MSK-a63bdd1d-5
0.530
AAR-POS-d2a4d1df-2
0.500
JOH-MSK-a63bdd1d-4
0.487
MAR-UCB-195bc32d-16
0.487
JOH-MEM-5e386bbd-5
0.474
SAN-PRS-3c4a6997-1
0.463
DUN-NEW-f8ce3686-12
0.447
MAT-GIT-deadff56-1
0.447
JOH-MEM-4bb7e4cc-1
0.447
JOH-MEM-5e386bbd-3
0.430
MAR-TRE-be9ff7d2-73
0.426
MAR-TRE-c317dd82-56
0.421
JOH-MSK-a63bdd1d-1
0.398
SAN-PRS-3c4a6997-2
0.398
NAU-LAT-81109c57-1
0.396
MAR-UNI-9ca61fdc-1
0.386
WIL-LEE-364b6ea8-13
0.372
JOH-MSK-a63bdd1d-2
0.372
NAU-LAT-81109c57-4
0.370
MAK-UNK-be5ffcbc-8
0.367
MAK-UNK-be5ffcbc-3
0.366
NAU-LAT-81109c57-8
0.355
MAR-TRE-92684b97-67
0.354
NAU-LAT-81109c57-2
0.354
FRA-LAB-04e32718-1
0.343
MAK-UNK-be5ffcbc-5
0.337
JAR-IMP-ed466bb3-19
0.333
SAN-PRS-3c4a6997-4
0.333
MAK-UNK-be5ffcbc-7
0.333
MAR-TRE-85681e92-12
0.333
MAK-UNK-be5ffcbc-1
0.330
JOH-MSK-a63bdd1d-7
0.329
MAR-TRE-85681e92-20
0.327
ROB-UNI-b2e39629-6
0.326
MAK-UNK-be5ffcbc-9
0.326
JOH-MEM-5e386bbd-8
0.319
MAR-UCB-195bc32d-23
0.318
ROB-UNI-b2e39629-7
0.316
SAM-UNK-903735bd-1
0.311
JOK-SYG-b7365cd7-1
0.310
MAK-UNK-37f1d6fa-3
0.310
MAR-TRE-d3c2bf0e-32
0.309
MAK-UNK-37f1d6fa-2
0.309
GAB-REV-4a4e2ff3-6
0.308
MAK-UNK-be5ffcbc-6
0.307
WIL-LEE-1f71e281-6
0.306
MAK-UNK-10572812-15
0.306
MAK-UNK-37f1d6fa-1
0.305
NAU-LAT-81109c57-5
0.305
MAK-UNK-37f1d6fa-7
0.304
GAB-REV-4a4e2ff3-14
0.304
SIM-DEM-265738e1-1
0.303
ELE-IMP-dfb36048-1
0.303
PET-SGC-f818f65b-1
0.303
TAM-UNI-c140e31a-15
0.303
SAM-UNK-903735bd-2
0.303
DAR-DIA-eace69ff-35
0.302
MAT-GIT-deadff56-2
0.302
MAR-TRE-c317dd82-38
0.302
GAB-REV-4a4e2ff3-8
0.302
MAK-UNK-10572812-14
0.301
MAK-UNK-10572812-7
0.299
GAB-REV-4a4e2ff3-17
0.299
MAK-UNK-37f1d6fa-6
0.299
JOH-CHE-3504ac3d-2
0.299
ASH-UNK-40b46b30-5
0.298
DUN-NEW-f8ce3686-11
0.298
MAK-UNK-10572812-17
0.298
GAB-REV-4a4e2ff3-19
0.297
JOH-MSK-ec639444-3
0.297
MAK-UNK-10572812-3
0.296
ELE-IMP-dfb36048-2
0.296
DUN-NEW-f8ce3686-10
0.296
CAL-AMP-9edebd8f-1
0.296
GAB-REV-4a4e2ff3-9
0.296
MAR-UCB-195bc32d-20
0.295
MAR-TRE-85681e92-60
0.294
HAN-NEW-5f56c3bc-2
0.293
MAK-UNK-10572812-13
0.293
MAK-UNK-10572812-16
0.293
TAM-UNI-c140e31a-16
0.292
NIR-THE-0d6461ce-3
0.291
GAB-REV-4a4e2ff3-7
0.291
SCO-VAN-260d9628-5
0.290
ROB-UNI-b2e39629-4
0.290
BEN-DND-362d364a-8
0.290
NAU-LAT-81109c57-3
0.290
MAK-UNK-10572812-6
0.289
MAK-UNK-be5ffcbc-4
0.288
GAB-REV-4a4e2ff3-3
0.288
JUR-SOU-0920801e-4
0.288
MAK-UNK-37f1d6fa-4
0.288
LON-WEI-af038623-6
0.286
FRA-DIA-8640f307-1
0.285
JOH-MSK-a63bdd1d-3
0.284
MAR-TRE-85681e92-45
0.284
GAB-REV-4a4e2ff3-12
0.283