(E,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid
Formula:C27H25NO4
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid is a drug-like molecule.
| MolName | (E,3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-6-phenylhex-5-enoic acid |
| MolecularFormula | C27H25NO4 |
| Smiles | OC(C[C@H](C/C=C/c1ccccc1)NC(OCC1c(cccc2)c2-c2c1cccc2)=O)=O |
| InChI | InChI=1S/C27H25NO4/c29-26(30)17-20(12-8-11-19-9-2-1-3-10-19)28-27(31)32-18-25-23-15-6-4-13-21(23)22-14-5-7-16-24(22)25/h1-11,13-16,20,25H,12,17-18H2,(H,28,31)(H,29,30)/t20-/m0/s1 |
| InChIK | MLWHGLZHUJARIA-FQEVSTJZSA-N |
| TotalMolweight | 427.499 |
| Molweight | 427.499 |
| MonoisotopicMass | 427.178359 |
| CLogP | 4.786 |
| CLogS | -6.583 |
| H Acceptors | 5 |
| H Donors | 2 |
| TotalSurfaceArea | 335.37 |
| Relative PSA | 0.18082 |
| PolarSurfaceArea | 75.63 |
| Druglikeness | -13.375 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.53125 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 1 |
| Rotatable Bond | 9 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 7 |
| Symmetricatoms | 8 |
| Amides | 1 |
| AcidicOxygens | 1 |
| StereoCon | this enantiomer |
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