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| SMILES: | O(C(=O)CCC(=O)[O-])C1CC2CCC3C4CCC(C(CCC(=O)[O-])C)C4(CCC3C2( CC1)C)C |
| InChI: | InChI=1/C28H44O6/c1-17(4-9-24(29)30)21-7-8-22-20-6-5-18-16-19(34-26(33)11-10-25(31)32)12-14-27(18,2)23(20)13-15-28(21,22)3/h17-23H,4-16H2,1-3H3,(H,29,30)(H,31,32)/p-2/t17-,18+,19+,20-,21+,22+,23-,27+,28-/m1/s1 |
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Potential Energy Epot(MMFF94)=113.041 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.638 g/mol | logS: -9.1267 | SlogP: 3.2534 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0638137 | Sterimol/B1: 2.84806 | Sterimol/B2: 3.55847 | Sterimol/B3: 5.23136 | |||
| Sterimol/B4: 6.73334 | Sterimol/L: 24.1479 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.904 | Positive charged surface: 504.388 | Negative charged surface: 251.516 | Volume: 475.375 | |||
| Hydrophobic surface: 491.267 | Hydrophilic surface: 264.637 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 4 | 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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