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| SMILES: | O(C=O)C1C2=C(C(=O)C(O)C3(CC3C)C2=O)C2(C(C1O)C(CCC2)(CC(=O)[O -])C)C |
| InChI: | InChI=1/C22H28O8/c1-10-7-22(10)18(28)12-13(14(26)19(22)29)21(3)6-4-5-20(2,8-11(24)25)17(21)15(27)16(12)30-9-23/h9-10,15-17,19,27,29H,4-8H2,1-3H3,(H,24,25)/p-1/t10-,15+,16-,17-,19-,20+,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=104.794 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 419.45 g/mol | logS: -4.44622 | SlogP: -0.3093 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.136319 | Sterimol/B1: 3.19266 | Sterimol/B2: 4.09309 | Sterimol/B3: 4.57462 | |||
| Sterimol/B4: 6.75562 | Sterimol/L: 16.6915 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 600.868 | Positive charged surface: 359.094 | Negative charged surface: 241.774 | Volume: 380.5 | |||
| Hydrophobic surface: 313.792 | Hydrophilic surface: 287.076 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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: 1 | ||||
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