(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
Formula:C25H25N3O8
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
(4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione is not a drug-like molecule.
| MolName | (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H25N3O8 |
| Smiles | [O-][N+](c1ccc(C(/C(/C2=O)=C(/c(cc3)cc4c3OCO4)\O)N(CCCN3CCOCC3)C2=O)cc1)=O |
| InChI | InChI=1S/C25H25N3O8/c29-23(17-4-7-19-20(14-17)36-15-35-19)21-22(16-2-5-18(6-3-16)28(32)33)27(25(31)24(21)30)9-1-8-26-10-12-34-13-11-26/h2-7,14,22,29H,1,8-13,15H2/t22-/m1/s1 |
| InChIK | MUNAZNRFLNBVJF-JOCHJYFZSA-N |
| TotalMolweight | 495.487 |
| Molweight | 495.487 |
| MonoisotopicMass | 495.164167 |
| CLogP | 0.3256 |
| CLogS | -3.079 |
| H Acceptors | 11 |
| H Donors | 1 |
| TotalSurfaceArea | 354.14 |
| Relative PSA | 0.30129 |
| PolarSurfaceArea | 134.36 |
| Druglikeness | -4.2367 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.44444 |
| Fragments | 1 |
| Non HAtoms | 36 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 15 |
| Symmetricatoms | 4 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-1-(3-morpholin-4-ylpropyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
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