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| SMILES: | O1C(C(OC2C3C(OC(=O)C3=C)\C=C(\C3OC3\C=C(\C(OC)=O)/C2O)/C)=O) (C)C1C |
| InChI: | InChI=1/C21H24O9/c1-8-6-12-14(9(2)18(23)28-12)17(29-20(25)21(4)10(3)30-21)15(22)11(19(24)26-5)7-13-16(8)27-13/h6-7,10,12-17,22H,2H2,1,3-5H3/b8-6+,11-7+/t10-,12-,13+,14+,15+,16-,17-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=179.853 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.414 g/mol | logS: -3.44805 | SlogP: 0.361 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.187756 | Sterimol/B1: 4.00346 | Sterimol/B2: 4.87025 | Sterimol/B3: 5.15813 | |||
| Sterimol/B4: 6.46504 | Sterimol/L: 14.2068 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.609 | Positive charged surface: 353.961 | Negative charged surface: 216.648 | Volume: 371.75 | |||
| Hydrophobic surface: 387.826 | Hydrophilic surface: 182.783 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.