5-O-benzyl 1-O-(5-hydroxy-4-oxo-2-phenylchromen-7-yl) 2-(phenylmethoxycarbonylamino)pentanedioate
Formula:C35H29NO9
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
5-O-benzyl 1-O-(5-hydroxy-4-oxo-2-phenylchromen-7-yl) 2-(phenylmethoxycarbonylamino)pentanedioate is not a drug-like molecule.
| MolName | 5-O-benzyl 1-O-(5-hydroxy-4-oxo-2-phenylchromen-7-yl) 2-(phenylmethoxycarbonylamino)pentanedioate |
| MolecularFormula | C35H29NO9 |
| Smiles | Oc1cc(OC(C(CCC(OCc2ccccc2)=O)NC(OCc2ccccc2)=O)=O)cc(OC(c2ccccc2)=C2)c1C2=O |
| InChI | InChI=1S/C35H29NO9/c37-28-18-26(19-31-33(28)29(38)20-30(45-31)25-14-8-3-9-15-25)44-34(40)27(36-35(41)43-22-24-12-6-2-7-13-24)16-17-32(39)42-21-23-10-4-1-5-11-23/h1-15,18-20,27,37H,16-17,21-22H2,(H,36,41)/t27-/m0/s1 |
| InChIK | KFDDCKRXKGLNDA-MHZLTWQESA-N |
| TotalMolweight | 607.613 |
| Molweight | 607.613 |
| MonoisotopicMass | 607.184234 |
| CLogP | 5.5566 |
| CLogS | -6.997 |
| H Acceptors | 10 |
| H Donors | 2 |
| TotalSurfaceArea | 460.1 |
| Relative PSA | 0.25368 |
| PolarSurfaceArea | 137.46 |
| Druglikeness | -13.75 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.46667 |
| Fragments | 1 |
| Non HAtoms | 45 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 1 |
| Rotatable Bond | 14 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amides | 1 |
| StereoCon | racemate |
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