[4-[7-(2-amino-3-phenylpropanoyl)oxy-5-hydroxy-4-oxochromen-3-yl]phenyl] 2-amino-3-phenylpropanoate
Formula:C33H28N2O7
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
[4-[7-(2-amino-3-phenylpropanoyl)oxy-5-hydroxy-4-oxochromen-3-yl]phenyl] 2-amino-3-phenylpropanoate is not a drug-like molecule.
| MolName | [4-[7-(2-amino-3-phenylpropanoyl)oxy-5-hydroxy-4-oxochromen-3-yl]phenyl] 2-amino-3-phenylpropanoate |
| MolecularFormula | C33H28N2O7 |
| Smiles | NC(Cc1ccccc1)C(Oc(cc1)ccc1C1=COc(cc(cc2O)OC(C(Cc3ccccc3)N)=O)c2C1=O)=O |
| InChI | InChI=1S/C33H28N2O7/c34-26(15-20-7-3-1-4-8-20)32(38)41-23-13-11-22(12-14-23)25-19-40-29-18-24(17-28(36)30(29)31(25)37)42-33(39)27(35)16-21-9-5-2-6-10-21/h1-14,17-19,26-27,36H,15-16,34-35H2 |
| InChIK | RXLFEWISUXVFFT-UHFFFAOYSA-N |
| TotalMolweight | 564.592 |
| Molweight | 564.592 |
| MonoisotopicMass | 564.189653 |
| CLogP | 3.2454 |
| CLogS | -6.083 |
| H Acceptors | 9 |
| H Donors | 3 |
| TotalSurfaceArea | 422.91 |
| Relative PSA | 0.26663 |
| PolarSurfaceArea | 151.17 |
| Druglikeness | -14.749 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.61905 |
| Fragments | 1 |
| Non HAtoms | 42 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 2 |
| Rotatable Bond | 11 |
| Rings Closures | 5 |
| Small Rings | 5 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 10 |
| Symmetricatoms | 6 |
| Amines | 2 |
| AlkylAmines | 2 |
| BasicNitrogens | 2 |
| StereoCon | unknown chirality |
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1 - [4-[7-(2-amino-3-phenylpropanoyl)oxy-5-hydroxy-4-oxochromen-3-yl]phenyl] 2-amino-3-phenylpropanoate | 2 - [4-[7-(2-amino-3-phenylpropanoyl)oxy-5-hydroxy-4-oxochromen-3-yl]phenyl] 2-amino-3-phenylpropanoate
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