(3aR,5aR,9R,9aS,9bS)-2-(1,3-benzodioxol-5-ylmethyl)-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
Formula:C20H19NO6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(3aR,5aR,9R,9aS,9bS)-2-(1,3-benzodioxol-5-ylmethyl)-9-hydroxy-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)-2-(1,3-benzodioxol-5-ylmethyl)-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione |
| MolecularFormula | C20H19NO6 |
| Smiles | O[C@@H]([C@H]([C@@H]1C(N2Cc(cc3)cc4c3OCO4)=O)[C@H]3CC[C@H]1C2=O)C=CC3=O |
| InChI | InChI=1S/C20H19NO6/c22-13-4-5-14(23)17-11(13)2-3-12-18(17)20(25)21(19(12)24)8-10-1-6-15-16(7-10)27-9-26-15/h1,4-7,11-12,14,17-18,23H,2-3,8-9H2/t11-,12-,14-,17-,18+/m0/s1 |
| InChIK | NGTIWVOQCYYWJU-VCMWWZGJSA-N |
| TotalMolweight | 369.372 |
| Molweight | 369.372 |
| MonoisotopicMass | 369.121239 |
| CLogP | 1.0754 |
| CLogS | -3.408 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 253.2 |
| Relative PSA | 0.29925 |
| PolarSurfaceArea | 93.14 |
| Druglikeness | 3.8531 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48148 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 12 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (3aR,5aR,9R,9aS,9bS)-2-(1,3-benzodioxol-5-ylmethyl)-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione | 2 - (3aR,5aR,9R,9aS,9bS)-2-(1,3-benzodioxol-5-ylmethyl)-9-hydroxy-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
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