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| SMILES: | OC1(CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C)C(=O)COC(=O)COCC (=O)[O-] |
| InChI: | InChI=1/C25H34O9/c1-23-7-5-15(26)9-14(23)3-4-16-17-6-8-25(32,24(17,2)10-18(27)22(16)23)19(28)11-34-21(31)13-33-12-20(29)30/h9,16-18,22,27,32H,3-8,10-13H2,1-2H3,(H,29,30)/p-1/t16-,17-,18-,22+,23-,24-,25-/m0/s1 |
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Potential Energy Epot(MMFF94)=137.98 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 477.53 g/mol | logS: -3.94441 | SlogP: 0.099 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0578522 | Sterimol/B1: 2.08259 | Sterimol/B2: 4.34149 | Sterimol/B3: 5.34839 | |||
| Sterimol/B4: 6.58732 | Sterimol/L: 21.1172 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 716.061 | Positive charged surface: 446.007 | Negative charged surface: 270.054 | Volume: 438.25 | |||
| Hydrophobic surface: 416.817 | Hydrophilic surface: 299.244 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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