(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Formula:C24H25N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
(4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C24H25N3O6 |
| Smiles | [O-][N+](c1cc([C@@H](/C(/C2=O)=C(/c3ccccc3)\O)N(CCCN3CCOCC3)C2=O)ccc1)=O |
| InChI | InChI=1S/C24H25N3O6/c28-22(17-6-2-1-3-7-17)20-21(18-8-4-9-19(16-18)27(31)32)26(24(30)23(20)29)11-5-10-25-12-14-33-15-13-25/h1-4,6-9,16,21,28H,5,10-15H2/t21-/m0/s1 |
| InChIK | GDYXIRGRRJVDBV-NRFANRHFSA-N |
| TotalMolweight | 451.478 |
| Molweight | 451.478 |
| MonoisotopicMass | 451.174337 |
| CLogP | 0.2142 |
| CLogS | -2.368 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 333.88 |
| Relative PSA | 0.25967 |
| PolarSurfaceArea | 115.9 |
| Druglikeness | -4.2141 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.45455 |
| Fragments | 1 |
| Non HAtoms | 33 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 12 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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1 - (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E,5S)-4-[hydroxy(phenyl)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
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