Molecular Properties | |
SMILES: | O=C1OCC[C@@H]1OC[C@@]1(C(=O)Nc2cncc3ccccc23)CCOc2ccc(Cl)cc21 |
MW: | 452.11 |
Fraction sp3: | 0.29 |
HBA: | 6 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 86.75 |
cLogP: | 3.88 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
Carboxylic acid esters
Ester
EDJ-MED-fcba3f31-7
0.796
EDJ-MED-fcba3f31-1
0.766
RAL-THA-e002e396-11
0.745
RAL-THA-e002e396-12
0.723
RAL-THA-e002e396-13
0.709
ALP-POS-9c80c481-1
0.695
LEE-CAM-7ab9b158-1
0.694
EDJ-MED-fcba3f31-5
0.682
EDJ-MED-fcba3f31-4
0.682
MAT-POS-fc9ede84-1
0.682
EDJ-MED-fcba3f31-9
0.679
MAT-POS-9db1e783-2
0.677
EDG-MED-971238d3-2
0.677
EDJ-MED-fcba3f31-2
0.676
EDG-MED-971238d3-6
0.673
ALP-POS-477dc5b7-3
0.673
EDJ-MED-fcba3f31-10
0.673
EDJ-MED-fcba3f31-6
0.673
MAT-POS-e6dd326d-1
0.670
MAT-POS-45b13633-1
0.670
EDG-MED-971238d3-5
0.670
MAT-POS-2bb0cf2b-1
0.670
DAR-DIA-ecdbc7dd-4
0.670
DAR-DIA-ecdbc7dd-13
0.667
MAT-POS-45b13633-3
0.667
MAT-POS-e6dd326d-3
0.667
EDJ-MED-fcba3f31-3
0.664
MAT-POS-e6dd326d-2
0.663
MAT-POS-45b13633-2
0.663
DAR-DIA-ecdbc7dd-3
0.657
RAL-THA-58fba2bc-1
0.657
EDG-MED-971238d3-10
0.657
MAT-POS-45b13633-4
0.657
EDG-MED-971238d3-9
0.657
JAG-UCB-706446eb-3
0.657
EDG-MED-971238d3-3
0.657
RAL-THA-58fba2bc-3
0.657
MAT-POS-f9802937-5
0.654
MAT-POS-f9802937-6
0.654
MAT-POS-5d65ec79-2
0.654
EDJ-MED-00143744-2
0.652
EDJ-MED-fcba3f31-12
0.649
EDJ-MED-28ec730d-2
0.648
MAT-POS-45b13633-5
0.648
DAR-DIA-ecdbc7dd-11
0.645
RAL-THA-e002e396-1
0.644
RAL-THA-e002e396-2
0.644
LEE-CAM-7ab9b158-3
0.643
EDJ-MED-f893e2a1-9
0.642
DAR-DIA-ecdbc7dd-16
0.639
MAT-POS-e6dd326d-4
0.638
MAT-POS-e6dd326d-9
0.638
EDG-MED-971238d3-7
0.638
EDJ-MED-f893e2a1-8
0.638
RAL-THA-e002e396-6
0.638
EDG-MED-971238d3-8
0.638
MAT-POS-e6dd326d-6
0.636
DAR-DIA-ecdbc7dd-2
0.633
EDJ-MED-fcba3f31-11
0.632
MAT-POS-f9802937-4
0.632
EDJ-MED-424a8a89-2
0.632
MAT-POS-5d65ec79-1
0.632
MAT-POS-f9802937-3
0.632
VLA-UCB-05e51b3f-13
0.631
DAR-DIA-6a508060-9
0.631
VLA-UCB-50c39ae8-10
0.631
DAR-DIA-ecdbc7dd-5
0.630
EDJ-MED-28ec730d-1
0.630
MAT-POS-e6dd326d-5
0.630
EDJ-MED-60df06f3-1
0.629
EDJ-MED-00143744-1
0.629
RAL-THA-e002e396-5
0.626
MAT-POS-e6dd326d-12
0.626
MAT-POS-e6dd326d-8
0.626
MAT-POS-e6dd326d-11
0.626
EDJ-MED-d203f206-29
0.626
DAR-DIA-6a508060-13
0.624
MAT-POS-e6dd326d-10
0.624
EDJ-MED-424a8a89-1
0.624
JAG-UCB-706446eb-4
0.624
EDJ-MED-15e90dfc-3
0.624
JAG-UCB-706446eb-2
0.624
RAL-THA-e002e396-7
0.620
RAL-THA-e002e396-3
0.618
MAT-POS-e6dd326d-7
0.618
EDJ-MED-4c7486ba-4
0.618
EDJ-MED-4c7486ba-1
0.618
DAR-DIA-ecdbc7dd-18
0.618
EDG-MED-70ae9412-2
0.618
ALP-POS-2da19ca7-8
0.617
RAL-THA-e002e396-8
0.615
LEE-CAM-7ab9b158-4
0.613
CHO-MSK-a31cca77-4
0.611
EDG-MED-ba1ac7b9-3
0.611
EDJ-MED-d203f206-2
0.611
EDJ-MED-40433386-5
0.611
ALP-UNI-0676e700-24
0.610
EDJ-MED-40433386-10
0.609
MAT-POS-e6dd326d-13
0.609
EDJ-MED-15e90dfc-6
0.609