3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
Formula:C31H25NO3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one is not a drug-like molecule.
| MolName | 3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one |
| MolecularFormula | C31H25NO3 |
| Smiles | OC(CC(/C=C/C=C/c1ccccc1)=O)(c(cccc1)c1N1Cc2cccc3ccccc23)C1=O |
| InChI | InChI=1S/C31H25NO3/c33-26(17-6-4-13-23-11-2-1-3-12-23)21-31(35)28-19-8-9-20-29(28)32(30(31)34)22-25-16-10-15-24-14-5-7-18-27(24)25/h1-20,35H,21-22H2/t31-/m0/s1 |
| InChIK | JZDDIYWPKSDKAB-HKBQPEDESA-N |
| TotalMolweight | 459.543 |
| Molweight | 459.543 |
| MonoisotopicMass | 459.183444 |
| CLogP | 5.6917 |
| CLogS | -6.822 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 356.96 |
| Relative PSA | 0.11971 |
| PolarSurfaceArea | 57.61 |
| Druglikeness | 5.4457 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.54286 |
| Fragments | 1 |
| Non HAtoms | 35 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 22 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| Amides | 1 |
| StereoCon | racemate |
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1 - 3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one | 2 - 3-hydroxy-1-(naphthalen-1-ylmethyl)-3-[(3E,5E)-2-oxo-6-phenylhexa-3,5-dienyl]indol-2-one
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