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| SMILES: | O1C2C(C(=C)C1=O)C(OC(=O)C)C1(C(C(C)C2OC(=O)C)C(O)CC1O)C |
| InChI: | InChI=1/C19H26O8/c1-7-13-16(27-18(7)24)15(25-9(3)20)8(2)14-11(22)6-12(23)19(14,5)17(13)26-10(4)21/h8,11-17,22-23H,1,6H2,2-5H3/t8-,11+,12-,13-,14-,15+,16-,17+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=139.186 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.409 g/mol | logS: -2.09325 | SlogP: 0.3453 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.360131 | Sterimol/B1: 2.26041 | Sterimol/B2: 4.20621 | Sterimol/B3: 7.16425 | |||
| Sterimol/B4: 7.6435 | Sterimol/L: 13.7427 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 564.082 | Positive charged surface: 355.518 | Negative charged surface: 208.563 | Volume: 343.5 | |||
| Hydrophobic surface: 330.053 | Hydrophilic surface: 234.029 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.