(4E)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
Formula:C25H25N2O6Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H25N2O6Cl |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cccc(Cl)c1)N(CCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C25H25ClN2O6/c26-18-3-1-2-16(14-18)22-21(23(29)17-4-5-19-20(15-17)34-13-12-33-19)24(30)25(31)28(22)7-6-27-8-10-32-11-9-27/h1-5,14-15,22,29H,6-13H2/t22-/m1/s1 |
| InChIK | PNGVROHNFBIGLA-JOCHJYFZSA-N |
| TotalMolweight | 484.935 |
| Molweight | 484.935 |
| MonoisotopicMass | 484.140115 |
| CLogP | 2.1927 |
| CLogS | -2.556 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 345.89 |
| Relative PSA | 0.22053 |
| PolarSurfaceArea | 88.54 |
| Druglikeness | -6.0697 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.47059 |
| Fragments | 1 |
| Non HAtoms | 34 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 5 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 14 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione | 2 - (4E)-5-(3-chlorophenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-1-(2-morpholin-4-ylethyl)pyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off