(1R,2S,6R,11S,13S,14S)-4-benzyl-14-hydroxy-12-oxa-4-azatetracyclo[7.5.0.02,6.011,13]tetradec-8-ene-3,5,10-trione
Formula:C19H17NO5
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(1R,2S,6R,11S,13S,14S)-4-benzyl-14-hydroxy-12-oxa-4-azatetracyclo[7.5.0.02,6.011,13]tetradec-8-ene-3,5,10-trione is a drug-like molecule.
| MolName | (1R,2S,6R,11S,13S,14S)-4-benzyl-14-hydroxy-12-oxa-4-azatetracyclo[7.5.0.02,6.011,13]tetradec-8-ene-3,5,10-trione |
| MolecularFormula | C19H17NO5 |
| Smiles | O[C@H]([C@@H]1O[C@@H]1C1=O)[C@H]([C@@H]2C(N3Cc4ccccc4)=O)C1=CC[C@H]2C3=O |
| InChI | InChI=1S/C19H17NO5/c21-14-10-6-7-11-13(12(10)15(22)17-16(14)25-17)19(24)20(18(11)23)8-9-4-2-1-3-5-9/h1-6,11-13,15-17,22H,7-8H2/t11-,12-,13-,15+,16+,17-/m0/s1 |
| InChIK | FIKWSGWOHBBYHB-LOUNTGSQSA-N |
| TotalMolweight | 339.346 |
| Molweight | 339.346 |
| MonoisotopicMass | 339.110674 |
| CLogP | -0.0149 |
| CLogS | -2.344 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 234.04 |
| Relative PSA | 0.31371 |
| PolarSurfaceArea | 87.21 |
| Druglikeness | 5.099 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | oxiran/aziridine |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 5 |
| Small Rings | 6 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | this enantiomer |
Click to Load Molecule:
1 - (1R,2S,6R,11S,13S,14S)-4-benzyl-14-hydroxy-12-oxa-4-azatetracyclo[7.5.0.02,6.011,13]tetradec-8-ene-3,5,10-trione | 2 - (1R,2S,6R,11S,13S,14S)-4-benzyl-14-hydroxy-12-oxa-4-azatetracyclo[7.5.0.02,6.011,13]tetradec-8-ene-3,5,10-trione
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