Molecular Properties | |
SMILES: | COc1cc2c(NC(=O)[C@]3(OC)CNC(=O)c4ccc(Cl)cc43)cncc2cc1F |
MW: | 429.09 |
Fraction sp3: | 0.19 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 4 |
TPSA: | 89.55 |
cLogP: | 3.26 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
PET-UNK-f9b7ae87-8
1.000
PET-UNK-b38839dc-29
0.802
PET-UNK-f9b7ae87-9
0.774
PET-UNK-e9bc7c59-8
0.735
PET-UNK-f9b7ae87-5
0.723
PET-UNK-e9bc7c59-9
0.713
ALP-POS-f1807566-3
0.710
PET-UNK-fe31e24a-3
0.698
PET-UNK-f9b7ae87-6
0.691
PET-UNK-fe31e24a-4
0.680
PET-UNK-f9b7ae87-7
0.677
PET-UNK-e9bc7c59-7
0.641
PET-UNK-f9b7ae87-3
0.639
PET-UNK-b38839dc-27
0.622
PET-UNK-f9b7ae87-4
0.622
PET-UNK-f9b7ae87-2
0.612
PET-UNK-f9b7ae87-1
0.604
PET-UNK-b38839dc-19
0.573
PET-UNK-ad758083-3
0.566
PET-UNK-81b485b5-7
0.552
PET-UNK-81b485b5-21
0.552
PET-UNK-b38839dc-22
0.546
PET-UNK-7279c968-8
0.543
PET-UNK-b38839dc-13
0.543
PET-UNK-b38839dc-25
0.532
PET-UNK-0d6841fa-3
0.518
PET-UNK-e9bc7c59-11
0.487
PET-UNK-407a74a5-18
0.477
PET-UNK-e9bc7c59-12
0.475
PET-UNK-b78139fa-15
0.472
PET-UNK-407a74a5-13
0.468
PET-UNK-407a74a5-8
0.462
MAT-POS-29385cc1-1
0.461
PET-UNK-b38839dc-1
0.461
PET-UNK-6e612674-1
0.459
PET-UNK-6e612674-9
0.459
MAT-POS-22e8b45a-2
0.458
RAL-THA-176e263b-4
0.458
PET-UNK-fe31e24a-7
0.455
JOH-UNI-e398da21-1
0.450
PET-UNK-fe31e24a-8
0.447
PET-UNK-b38839dc-20
0.446
MAT-POS-22e8b45a-3
0.445
PET-UNK-407a74a5-3
0.445
RAL-THA-176e263b-1
0.445
PET-UNK-6e612674-2
0.444
PET-UNK-6e612674-10
0.444
PET-UNK-ee8352fa-2
0.442
PET-UNK-4d432d33-3
0.440
PET-UNK-4d432d33-4
0.440
PET-UNK-4d432d33-7
0.440
PET-UNK-4d432d33-8
0.440
PET-UNK-f360ae44-15
0.438
PET-UNK-f360ae44-7
0.438
PET-UNK-b38839dc-4
0.438
PET-UNK-4b4f2bb7-7
0.438
PET-UNK-1abb40f2-1
0.436
PET-UNK-1abb40f2-3
0.436
PET-UNK-b38839dc-7
0.435
MAT-POS-edabd372-2
0.434
PET-UNK-7bb24635-2
0.431
PET-UNK-f360ae44-2
0.431
PET-UNK-f360ae44-10
0.431
PET-UNK-b38839dc-16
0.430
PET-UNK-b38839dc-23
0.427
PET-UNK-f360ae44-8
0.426
PET-UNK-f360ae44-16
0.426
PET-UNK-b38839dc-26
0.425
PET-UNK-e9bc7c59-10
0.425
EDJ-MED-015fb6b4-1
0.424
PET-UNK-b38839dc-10
0.424
PET-UNK-ad758083-4
0.424
PET-UNK-329a9ce9-7
0.424
PET-UNK-b78139fa-14
0.423
EDJ-MED-827e7cb4-6
0.422
PET-UNK-a7639856-2
0.422
PET-UNK-81b485b5-22
0.422
PET-UNK-81b485b5-8
0.422
PET-UNK-b78139fa-16
0.422
MIC-UNK-e8d6fb58-1
0.418
PET-UNK-f360ae44-6
0.415
PET-UNK-f360ae44-14
0.415
PET-UNK-6e612674-3
0.414
PET-UNK-6e612674-11
0.414
PET-UNK-b38839dc-14
0.412
PET-UNK-f360ae44-5
0.411
PET-UNK-f360ae44-13
0.411
MIC-UNK-ea4eb352-3
0.411
MAT-POS-d8472c4f-3
0.411
MAT-POS-c7771779-2
0.411
MAT-POS-89e65850-1
0.411
PET-UNK-329a9ce9-8
0.410
PET-UNK-b566c0b0-1
0.409
PET-UNK-1b92fa34-6
0.407
PET-UNK-6e612674-4
0.407
PET-UNK-6e612674-12
0.407
EDJ-MED-ce467fd5-3
0.407
PET-UNK-a7639856-3
0.405
PET-UNK-09a29654-5
0.405
PET-UNK-f360ae44-9
0.403