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| SMILES: | O(C=O)C1C2=C(C(=O)C(O)C3(CC3C)C2=O)C2(C(C1O)C(CCC2)(COC=O)C) C |
| InChI: | InChI=1/C22H28O8/c1-11-7-22(11)18(27)12-13(14(25)19(22)28)21(3)6-4-5-20(2,8-29-9-23)17(21)15(26)16(12)30-10-24/h9-11,15-17,19,26,28H,4-8H2,1-3H3/t11-,15-,16-,17-,19+,20-,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=148.093 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 420.458 g/mol | logS: -3.98556 | SlogP: 0.7237 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.171585 | Sterimol/B1: 2.38796 | Sterimol/B2: 4.36118 | Sterimol/B3: 6.08271 | |||
| Sterimol/B4: 6.94614 | Sterimol/L: 16.1228 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 605.408 | Positive charged surface: 388.966 | Negative charged surface: 216.443 | Volume: 379.375 | |||
| Hydrophobic surface: 323.855 | Hydrophilic surface: 281.553 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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.