Molecular Properties | |
SMILES: | COC(=O)CN1C[C@@H](C(=O)Nc2cncc3ccccc23)c2cc(Cl)ccc2C1=O |
MW: | 423.1 |
Fraction sp3: | 0.18 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 4 |
TPSA: | 88.6 |
cLogP: | 3.24 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Ester
PET-UNK-c7ac4d9e-2
1.000
PET-UNK-f860268d-5
0.837
PET-UNK-f860268d-2
0.837
MAT-POS-a54ce14d-2
0.820
EDJ-MED-015fb6b4-2
0.820
MAT-POS-a54ce14d-3
0.820
MAT-POS-acfe5bae-2
0.820
RAL-THA-5e0a6f1a-1
0.802
LUO-POS-868e8996-3
0.785
RAL-THA-a9c31980-1
0.785
EDJ-MED-c99b2211-2
0.785
LUO-POS-868e8996-4
0.785
RAL-THA-a9c31980-4
0.785
EDJ-MED-43f8f7d6-3
0.777
JOH-UNI-6b98e24c-1
0.777
RAL-THA-a9c31980-3
0.777
RAL-THA-a9c31980-5
0.768
RAL-THA-a9c31980-6
0.768
EDJ-MED-c99b2211-1
0.760
EDJ-MED-43f8f7d6-4
0.758
EDJ-MED-eb111c00-2
0.755
EDJ-MED-eb111c00-3
0.747
PET-UNK-4d432d33-2
0.747
PET-UNK-4d432d33-6
0.747
RAL-THA-a9c31980-9
0.745
RAL-THA-a9c31980-2
0.742
EDJ-MED-eb111c00-4
0.742
PET-UNK-4d432d33-1
0.739
PET-UNK-4d432d33-5
0.739
EDJ-MED-43f8f7d6-6
0.735
RAL-THA-a9c31980-8
0.735
MIC-UNK-482af05e-4
0.731
MIC-UNK-482af05e-3
0.723
ALP-POS-b3e0acc5-1
0.711
MIC-UNK-91acba05-2
0.692
EDJ-MED-eb111c00-1
0.692
PET-UNK-37251634-7
0.683
PET-UNK-37251634-12
0.683
PET-UNK-37251634-15
0.683
PET-UNK-37251634-4
0.683
EDJ-MED-cc48ee33-6
0.676
PET-UNK-37251634-9
0.673
PET-UNK-37251634-16
0.673
PET-UNK-37251634-1
0.673
PET-UNK-37251634-8
0.673
PET-UNK-37251634-2
0.667
PET-UNK-37251634-3
0.667
PET-UNK-37251634-11
0.667
PET-UNK-37251634-6
0.667
PET-UNK-37251634-10
0.667
PET-UNK-37251634-14
0.667
PET-UNK-d62a9a75-1
0.660
PET-UNK-d62a9a75-3
0.660
PET-UNK-37251634-5
0.660
PET-UNK-d62a9a75-2
0.660
PET-UNK-d62a9a75-4
0.660
PET-UNK-37251634-13
0.660
EDJ-MED-0047eae5-1
0.656
LUO-POS-74179f4f-1
0.653
EDJ-MED-0186a59b-6
0.653
LUO-POS-edefcc0e-1
0.653
MAT-POS-e2d70d27-1
0.640
EDJ-MED-968bafd9-1
0.638
MAT-POS-c7726e07-2
0.637
MAT-POS-e119ab4f-1
0.637
MAT-POS-c7726e07-1
0.637
EDJ-MED-0186a59b-5
0.637
EDJ-MED-12c4873b-4
0.636
LUO-POS-3f66b338-1
0.636
EDJ-MED-43f8f7d6-1
0.636
MAT-POS-acfe5bae-3
0.636
MAT-POS-e119ab4f-2
0.634
MAT-POS-c7726e07-3
0.634
MAT-POS-c7726e07-4
0.634
EDJ-MED-0047eae5-2
0.630
EDJ-MED-12c4873b-6
0.624
RAL-THA-8f106089-4
0.624
EDJ-MED-43f8f7d6-7
0.624
RAL-THA-8f106089-3
0.624
MAT-POS-4223bc15-22
0.614
EDJ-MED-12c4873b-2
0.612
JOH-UNI-6b98e24c-2
0.612
EDJ-MED-43f8f7d6-2
0.612
LUO-POS-8701f4c8-1
0.612
MAT-POS-b4d6b7fc-2
0.611
RAL-THA-8f106089-1
0.608
RAL-THA-8f106089-2
0.608
EDJ-MED-43f8f7d6-8
0.608
EDJ-MED-12c4873b-8
0.608
EDJ-MED-e69ed63d-7
0.604
EDJ-MED-e69ed63d-11
0.604
EDJ-MED-0186a59b-7
0.604
MAT-POS-2e8b2191-12
0.604
EDJ-MED-e69ed63d-13
0.602
EDJ-MED-e69ed63d-15
0.602
PET-UNK-8f269638-2
0.600
EDG-MED-e300b289-2
0.600
EDJ-MED-ce467fd5-1
0.600
EDJ-MED-827e7cb4-3
0.600
PET-UNK-8f269638-1
0.600