3-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Formula:C24H22O14
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is not a drug-like molecule.
| MolName | 3-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid |
| MolecularFormula | C24H22O14 |
| Smiles | OC(C(COC(CC(O)=O)=O)OC(C1O)Oc(cc2O)cc(OC(c(cc3)cc(O)c3O)=C3)c2C3=O)C1O |
| InChI | InChI=1S/C24H22O14/c25-11-2-1-9(3-12(11)26)15-6-14(28)20-13(27)4-10(5-16(20)37-15)36-24-23(34)22(33)21(32)17(38-24)8-35-19(31)7-18(29)30/h1-6,17,21-27,32-34H,7-8H2,(H,29,30) |
| InChIK | RNDGJCZQVKFBPI-UHFFFAOYSA-N |
| TotalMolweight | 534.425 |
| Molweight | 534.425 |
| MonoisotopicMass | 534.10096 |
| CLogP | -0.3366 |
| CLogS | -2.601 |
| H Acceptors | 14 |
| H Donors | 7 |
| TotalSurfaceArea | 358.45 |
| Relative PSA | 0.47655 |
| PolarSurfaceArea | 229.74 |
| Druglikeness | -6.7369 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52632 |
| Fragments | 1 |
| Non HAtoms | 38 |
| NonCHAtoms | 14 |
| Electronegative Atoms | 14 |
| StereoCenters | 5 |
| Rotatable Bond | 8 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 18 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
Click to Load Molecule:
1 - 3-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid | 2 - 3-[[6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
Spacefill |
Wire |
Ball & Stick |
Iso-vdw |
Opaque |
Dot Surface |
Mep |
Translucent |
Spin |
Label On |
Off