(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
Formula:C25H23N3O6
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione is a drug-like molecule.
| MolName | (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione |
| MolecularFormula | C25H23N3O6 |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(O)ccc1)N(CCCn1cncc1)C1=O)/C1=O |
| InChI | InChI=1S/C25H23N3O6/c29-18-4-1-3-16(13-18)22-21(23(30)17-5-6-19-20(14-17)34-12-11-33-19)24(31)25(32)28(22)9-2-8-27-10-7-26-15-27/h1,3-7,10,13-15,22,29-30H,2,8-9,11-12H2/t22-/m0/s1 |
| InChIK | XPCNZZYEWKMNIX-QFIPXVFZSA-N |
| TotalMolweight | 461.473 |
| Molweight | 461.473 |
| MonoisotopicMass | 461.158687 |
| CLogP | 1.6643 |
| CLogS | -1.719 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 336.46 |
| Relative PSA | 0.2784 |
| PolarSurfaceArea | 114.12 |
| Druglikeness | -4.9692 |
| 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 | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 10 |
| Amides | 1 |
| Aromatic Nitrogens | 2 |
| BasicNitrogens | 1 |
| StereoCon | racemate |
Click to Load Molecule:
1 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(3-imidazol-1-ylpropyl)pyrrolidine-2,3-dione
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off