(3aR,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
Formula:C19H21NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3aR,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione is a drug-like molecule.
| MolName | (3aR,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione |
| MolecularFormula | C19H21NO5 |
| Smiles | O[C@H](CC([C@@H](CC[C@H]1C(N2Cc3ccccc3)=O)[C@H]3[C@@H]1C2=O)=O)[C@H]3O |
| InChI | InChI=1S/C19H21NO5/c21-13-8-14(22)17(23)15-11(13)6-7-12-16(15)19(25)20(18(12)24)9-10-4-2-1-3-5-10/h1-5,11-12,14-17,22-23H,6-9H2/t11-,12+,14+,15+,16-,17+/m1/s1 |
| InChIK | ZLPKGXQZXNRBPP-WOUMZJHPSA-N |
| TotalMolweight | 343.378 |
| Molweight | 343.378 |
| MonoisotopicMass | 343.141974 |
| CLogP | 0.3873 |
| CLogS | -2.526 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 239.05 |
| Relative PSA | 0.2881 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | 3.7424 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3aR,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione | 2 - (3aR,5aS,8R,9S,9aS,9bS)-2-benzyl-8,9-dihydroxy-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3,6-trione
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