4-[4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid
Formula:C23H21NO5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid is a drug-like molecule.
| MolName | 4-[4-hydroxy-5-oxo-2-phenyl-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]butanoic acid |
| MolecularFormula | C23H21NO5 |
| Smiles | OC(CCCN(C(C(C(/C=C/c1ccccc1)=O)=C1O)c2ccccc2)C1=O)=O |
| InChI | InChI=1S/C23H21NO5/c25-18(14-13-16-8-3-1-4-9-16)20-21(17-10-5-2-6-11-17)24(23(29)22(20)28)15-7-12-19(26)27/h1-6,8-11,13-14,21,28H,7,12,15H2,(H,26,27)/t21-/m0/s1 |
| InChIK | RSOOWNOHGPIGRP-NRFANRHFSA-N |
| TotalMolweight | 391.422 |
| Molweight | 391.422 |
| MonoisotopicMass | 391.141974 |
| CLogP | 2.4836 |
| CLogS | -3.173 |
| H Acceptors | 6 |
| H Donors | 2 |
| TotalSurfaceArea | 298.97 |
| Relative PSA | 0.23036 |
| PolarSurfaceArea | 94.91 |
| Druglikeness | 3.6303 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | limit! 4-acyl-3-azoline-2-one-3-ol |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 6 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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