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| SMILES: | O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(CCC(OC(=O)C)CC1(O)CC3)C(= O)[O-] |
| InChI: | InChI=1/C25H34O8/c1-14(26)33-16-3-9-24(21(28)29)18-4-7-22(2)17(15-11-20(27)32-13-15)6-10-25(22,31)19(18)5-8-23(24,30)12-16/h11,16-19,30-31H,3-10,12-13H2,1-2H3,(H,28,29)/p-1/t16-,17+,18-,19+,22+,23-,24+,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=101.322 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 461.531 g/mol | logS: -3.47272 | SlogP: 1.02 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.118605 | Sterimol/B1: 3.86535 | Sterimol/B2: 4.08641 | Sterimol/B3: 5.08921 | |||
| Sterimol/B4: 5.32805 | Sterimol/L: 19.9693 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 647.843 | Positive charged surface: 418.562 | Negative charged surface: 229.281 | Volume: 426 | |||
| Hydrophobic surface: 410.907 | Hydrophilic surface: 236.936 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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: 0 | ||||
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