(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
Formula:C26H28N2O7
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(3-morpholin-4-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-morpholin-4-ylpropyl)pyrrolidine-2,3-dione |
| MolecularFormula | C26H28N2O7 |
| Smiles | O/C(/c(cc1)cc2c1OCCO2)=C(\C(c1cc(O)ccc1)N(CCCN1CCOCC1)C1=O)/C1=O |
| InChI | InChI=1S/C26H28N2O7/c29-19-4-1-3-17(15-19)23-22(24(30)18-5-6-20-21(16-18)35-14-13-34-20)25(31)26(32)28(23)8-2-7-27-9-11-33-12-10-27/h1,3-6,15-16,23,29-30H,2,7-14H2/t23-/m0/s1 |
| InChIK | SHAJBJMKHOKTMN-QHCPKHFHSA-N |
| TotalMolweight | 480.515 |
| Molweight | 480.515 |
| MonoisotopicMass | 480.189653 |
| CLogP | 1.6954 |
| CLogS | -1.794 |
| H Acceptors | 9 |
| H Donors | 2 |
| TotalSurfaceArea | 350.58 |
| Relative PSA | 0.25495 |
| PolarSurfaceArea | 108.77 |
| Druglikeness | -6.0672 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48571 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 16 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Amines | 1 |
| AlkylAmines | 1 |
| 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-morpholin-4-ylpropyl)pyrrolidine-2,3-dione | 2 - (4E)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]-5-(3-hydroxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
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