6-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
Formula:C23H22NO6F
Mutagenic:none
Tumorigenic:none
Reproductive Effective:low
6-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid is a drug-like molecule.
| MolName | 6-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid |
| MolecularFormula | C23H22NO6F |
| Smiles | OC(CCCCCN(C(/C(/C1=O)=C(\c(cc2)ccc2F)/O)c(cc2)ccc2O)C1=O)=O |
| InChI | InChI=1S/C23H22FNO6/c24-16-9-5-15(6-10-16)21(29)19-20(14-7-11-17(26)12-8-14)25(23(31)22(19)30)13-3-1-2-4-18(27)28/h5-12,20,26,29H,1-4,13H2,(H,27,28)/t20-/m1/s1 |
| InChIK | ZTYNUGZPIUJWIH-HXUWFJFHSA-N |
| TotalMolweight | 427.427 |
| Molweight | 427.427 |
| MonoisotopicMass | 427.143117 |
| CLogP | 2.6418 |
| CLogS | -3.021 |
| H Acceptors | 7 |
| H Donors | 3 |
| TotalSurfaceArea | 312.69 |
| Relative PSA | 0.26214 |
| PolarSurfaceArea | 115.14 |
| Druglikeness | -10.521 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.51613 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| StereoCenters | 1 |
| Rotatable Bond | 8 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 4 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | racemate |
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1 - 6-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid | 2 - 6-[(3Z)-3-[(4-fluorophenyl)-hydroxymethylidene]-2-(4-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]hexanoic acid
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