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| SMILES: | O1C2C(C(=C)C1=O)C(OC(=O)\C(=C\COC(=O)C)\C)CC1(OC1)C1C2C2(OC2 C1O)C |
| InChI: | InChI=1/C22H26O9/c1-9(5-6-27-11(3)23)19(25)29-12-7-22(8-28-22)14-15(21(4)18(31-21)16(14)24)17-13(12)10(2)20(26)30-17/h5,12-18,24H,2,6-8H2,1,3-4H3/b9-5-/t12-,13-,14+,15+,16+,17+,18-,21+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=165.601 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.441 g/mol | logS: -3.11606 | SlogP: 0.4425 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.161148 | Sterimol/B1: 2.0948 | Sterimol/B2: 3.38093 | Sterimol/B3: 4.90787 | |||
| Sterimol/B4: 8.93165 | Sterimol/L: 15.7373 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 606.995 | Positive charged surface: 355.973 | Negative charged surface: 251.023 | Volume: 386.625 | |||
| Hydrophobic surface: 403.034 | Hydrophilic surface: 203.961 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.