Molecular Properties | |
SMILES: | O=C(N[C@H](C(=O)Nc1cncc2ccccc12)c1ccc(Cl)c(Cl)c1)[C@@H]1C[C@H](C(=O)N2CCCC2)O1 |
MW: | 526.12 |
Fraction sp3: | 0.31 |
HBA: | 5 |
HBD: | 2 |
Rotatable Bonds: | 6 |
TPSA: | 100.63 |
cLogP: | 4.12 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Oxetanes, thietanes
Dipeptide
PET-UNK-1320d94d-18
1.000
ALP-POS-a9ad2217-1
0.802
PET-UNK-1320d94d-20
0.802
PET-UNK-1320d94d-19
0.802
PET-UNK-1320d94d-8
0.798
PET-UNK-1320d94d-7
0.798
PET-UNK-1320d94d-15
0.763
PET-UNK-1320d94d-16
0.763
PET-UNK-1320d94d-13
0.683
PET-UNK-1320d94d-14
0.683
PET-UNK-1320d94d-11
0.647
PET-UNK-1320d94d-12
0.647
MAT-POS-1f3f1a6f-3
0.644
PET-UNK-ac320b15-1
0.644
PET-UNK-ac320b15-2
0.644
PET-UNK-1320d94d-9
0.642
PET-UNK-1320d94d-10
0.642
MAT-POS-8293a91a-2
0.632
EDJ-MED-ee07cf00-11
0.632
PET-UNK-ac320b15-5
0.632
PET-UNK-ac320b15-8
0.632
MAT-POS-8293a91a-6
0.632
MAT-POS-8293a91a-7
0.632
PET-UNK-ac320b15-9
0.632
PET-UNK-ac320b15-10
0.632
PET-UNK-ac320b15-6
0.632
PET-UNK-ac320b15-7
0.632
MAT-POS-7174c657-5
0.632
MAT-POS-7174c657-6
0.632
MAT-POS-a13804f0-4
0.632
PET-UNK-1320d94d-6
0.598
PET-UNK-1320d94d-5
0.598
MAT-POS-fce787c2-5
0.576
MAT-POS-1f3f1a6f-4
0.561
PET-UNK-1320d94d-27
0.545
PET-UNK-1320d94d-28
0.545
PET-UNK-1320d94d-3
0.544
PET-UNK-1320d94d-4
0.544
EDJ-MED-cf4b0d25-3
0.543
EDJ-MED-cf4b0d25-2
0.517
MAT-POS-fce787c2-10
0.515
MAT-POS-fce787c2-3
0.511
PET-UNK-1320d94d-1
0.500
PET-UNK-1320d94d-2
0.500
MAT-POS-de59a476-1
0.495
MAT-POS-fce787c2-4
0.495
MAT-POS-1f3f1a6f-1
0.495
EDJ-MED-cf4b0d25-1
0.491
EDJ-MED-cf4b0d25-4
0.490
MAT-POS-fce787c2-8
0.490
MAT-POS-1f3f1a6f-2
0.490
MAT-POS-fce787c2-11
0.485
PET-UNK-1320d94d-29
0.483
PET-UNK-1320d94d-30
0.483
MAT-POS-de59a476-2
0.480
ALP-POS-a9ad2217-2
0.479
PET-UNK-10339a1d-1
0.479
EDJ-MED-ee07cf00-4
0.473
EDJ-MED-ee07cf00-6
0.463
MAT-POS-de59a476-5
0.456
PET-UNK-1320d94d-26
0.450
PET-UNK-1320d94d-25
0.450
MAT-POS-de59a476-4
0.448
EDJ-MED-ee07cf00-13
0.442
MAT-POS-a13804f0-1
0.442
MAT-POS-de59a476-6
0.441
EDJ-MED-ee07cf00-14
0.439
MAT-POS-de59a476-3
0.432
EDJ-MED-ee07cf00-18
0.421
EDJ-MED-ee07cf00-10
0.417
MIC-UNK-6ab519a7-1
0.417
NIR-THE-590dedc7-1
0.417
NAU-LAT-a5c7d7cb-2
0.417
MIC-UNK-5a93dd5f-10
0.417
EDJ-MED-ee07cf00-16
0.413
PET-UNK-1320d94d-23
0.413
PET-UNK-1320d94d-24
0.413
EDJ-MED-ee07cf00-12
0.412
EDJ-MED-ee07cf00-15
0.410
EDJ-MED-cf4b0d25-5
0.407
EDJ-MED-ee07cf00-7
0.407
VLA-UNK-9a7dc93f-6
0.406
VLA-UNK-9a7dc93f-5
0.406
MIC-UNK-5a93dd5f-11
0.405
EDJ-MED-ee07cf00-17
0.403
EDJ-MED-ee07cf00-1
0.402
MAT-POS-d8472c4f-2
0.402
MAT-POS-23a8a11a-1
0.400
MIC-UNK-5a93dd5f-4
0.400
MIC-UNK-5a93dd5f-8
0.398
JUL-TUD-06b2044f-54
0.396
EDJ-MED-ee07cf00-2
0.395
EDJ-MED-ee07cf00-9
0.395
ALP-UNI-dbbfd3db-6
0.394
MAT-POS-24589f88-11
0.394
MAT-POS-fce787c2-6
0.392
MIC-UNK-5a93dd5f-12
0.392
ALP-POS-e4f7337d-1
0.391
EDJ-MED-ee07cf00-5
0.390
MAT-POS-e9e99895-13
0.390