(3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-(3-phenoxyphenyl)-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
Formula:C24H21NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-(3-phenoxyphenyl)-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione is a drug-like molecule.
| MolName | (3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-(3-phenoxyphenyl)-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione |
| MolecularFormula | C24H21NO5 |
| Smiles | O[C@@H]([C@H]([C@@H]1C(N2c3cc(Oc4ccccc4)ccc3)=O)[C@H]3CC[C@H]1C2=O)C=CC3=O |
| InChI | InChI=1S/C24H21NO5/c26-19-11-12-20(27)21-17(19)9-10-18-22(21)24(29)25(23(18)28)14-5-4-8-16(13-14)30-15-6-2-1-3-7-15/h1-8,11-13,17-18,20-22,27H,9-10H2/t17-,18-,20-,21-,22+/m0/s1 |
| InChIK | QNGNLXDPSKZWRZ-OOOLTRJPSA-N |
| TotalMolweight | 403.433 |
| Molweight | 403.433 |
| MonoisotopicMass | 403.141974 |
| CLogP | 2.4367 |
| CLogS | -5.516 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 288.94 |
| Relative PSA | 0.22763 |
| PolarSurfaceArea | 83.91 |
| Druglikeness | 2.7904 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-(3-phenoxyphenyl)-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione | 2 - (3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-(3-phenoxyphenyl)-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
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