Molecular Properties | |
SMILES: | COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cn1 |
MW: | 412.09 |
Fraction sp3: | 0.2 |
HBA: | 6 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 102.44 |
cLogP: | 2.52 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-f9b7ae87-7
0.747
PET-UNK-fe31e24a-3
0.698
ALP-POS-f1807566-3
0.691
PET-UNK-f9b7ae87-8
0.691
PET-UNK-b38839dc-29
0.691
PET-UNK-b38839dc-28
0.691
PET-UNK-fe31e24a-4
0.680
PET-UNK-f9b7ae87-9
0.667
PET-UNK-f9b7ae87-5
0.653
PET-UNK-e9bc7c59-7
0.641
PET-UNK-f9b7ae87-3
0.639
PET-UNK-e9bc7c59-8
0.635
PET-UNK-f9b7ae87-4
0.622
PET-UNK-b38839dc-27
0.622
PET-UNK-e9bc7c59-9
0.617
PET-UNK-f9b7ae87-2
0.612
PET-UNK-b78139fa-11
0.606
PET-UNK-f9b7ae87-1
0.604
PET-UNK-b566c0b0-3
0.583
PET-UNK-f4e47ebd-18
0.573
PET-UNK-4b4f2bb7-2
0.562
PET-UNK-ad758083-3
0.551
PET-UNK-f4e47ebd-26
0.546
PET-UNK-81b485b5-13
0.542
PET-UNK-81b485b5-27
0.542
PET-UNK-7279c968-6
0.538
PET-UNK-0d6841fa-3
0.532
PET-UNK-f4e47ebd-23
0.505
PET-UNK-f4e47ebd-30
0.478
PET-UNK-fe31e24a-7
0.468
PET-UNK-fe31e24a-8
0.460
PET-UNK-f360ae44-15
0.450
PET-UNK-f360ae44-7
0.450
PET-UNK-407a74a5-8
0.449
MAT-POS-22e8b45a-3
0.445
RAL-THA-176e263b-1
0.445
MAT-POS-22e8b45a-2
0.444
RAL-THA-176e263b-4
0.444
PET-UNK-f4e47ebd-1
0.441
PET-UNK-e9bc7c59-10
0.437
PET-UNK-b78139fa-12
0.436
PET-UNK-407a74a5-18
0.436
JOH-UNI-e398da21-1
0.436
EDJ-MED-827e7cb4-6
0.435
MAT-POS-edabd372-2
0.434
PET-UNK-1e13ef09-3
0.434
PET-UNK-407a74a5-3
0.432
PET-UNK-b78139fa-2
0.432
PET-UNK-f4e47ebd-3
0.429
PET-UNK-4d432d33-3
0.427
PET-UNK-4d432d33-4
0.427
PET-UNK-4d432d33-7
0.427
PET-UNK-4d432d33-8
0.427
PET-UNK-f360ae44-6
0.426
PET-UNK-f360ae44-8
0.426
PET-UNK-f360ae44-16
0.426
PET-UNK-f360ae44-14
0.426
PET-UNK-f4e47ebd-11
0.426
PET-UNK-b78139fa-18
0.426
PET-UNK-e9bc7c59-11
0.425
PET-UNK-b566c0b0-4
0.425
PET-UNK-2c6614b6-2
0.425
EDJ-MED-015fb6b4-1
0.424
EDJ-MED-ce467fd5-3
0.418
PET-UNK-ee8352fa-3
0.417
PET-UNK-407a74a5-13
0.417
PET-UNK-e9bc7c59-12
0.415
PET-UNK-7bb24635-3
0.414
PET-UNK-f4e47ebd-19
0.412
PET-UNK-f360ae44-5
0.411
PET-UNK-f360ae44-13
0.411
PET-UNK-b566c0b0-5
0.411
PET-UNK-1abb40f2-1
0.411
PET-UNK-1abb40f2-3
0.411
PET-UNK-f360ae44-2
0.408
PET-UNK-f360ae44-10
0.408
MIC-UNK-e8d6fb58-1
0.405
PET-UNK-6e612674-2
0.405
PET-UNK-6e612674-10
0.405
PET-UNK-4b4f2bb7-3
0.405
PET-UNK-f4e47ebd-7
0.405
PET-UNK-f360ae44-9
0.403
PET-UNK-f360ae44-1
0.403
PET-UNK-f360ae44-3
0.400
PET-UNK-f360ae44-4
0.400
PET-UNK-f360ae44-11
0.400
PET-UNK-f360ae44-12
0.400
PET-UNK-f4e47ebd-27
0.398
MAT-POS-89e65850-1
0.398
MIC-UNK-ea4eb352-3
0.398
MAT-POS-d8472c4f-3
0.398
MAT-POS-c7771779-2
0.398
PET-UNK-6e612674-1
0.397
PET-UNK-6e612674-9
0.397
PET-UNK-b78139fa-16
0.396
PET-UNK-b78139fa-17
0.396
PET-UNK-4b4f2bb7-9
0.395
MIC-UNK-ea4eb352-4
0.393
PET-UNK-b78139fa-15
0.393
PET-UNK-19e211a9-7
0.391