6-[2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid
Formula:C25H24NO5Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
6-[2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid is a drug-like molecule.
| MolName | 6-[2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid |
| MolecularFormula | C25H24NO5Cl |
| Smiles | OC(CCCCCN(C(C(C(/C=C/c1ccccc1)=O)=C1O)c(cc2)ccc2Cl)C1=O)=O |
| InChI | InChI=1S/C25H24ClNO5/c26-19-13-11-18(12-14-19)23-22(20(28)15-10-17-7-3-1-4-8-17)24(31)25(32)27(23)16-6-2-5-9-21(29)30/h1,3-4,7-8,10-15,23,31H,2,5-6,9,16H2,(H,29,30)/t23-/m1/s1 |
| InChIK | TVFVBRDLYZIMTD-HSZRJFAPSA-N |
| TotalMolweight | 453.921 |
| Molweight | 453.921 |
| MonoisotopicMass | 453.134301 |
| CLogP | 3.9984 |
| CLogS | -4.449 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 341.91 |
| Relative PSA | 0.20143 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | -4.9932 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! 4-acyl-3-azoline-2-one-3-ol |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| StereoCenters | 1 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 6-[2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid | 2 - 6-[2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]hexanoic acid
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