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| SMILES: | O(C(=O)C)C1CCC2(C(CC(=O)C3C2C(=O)CC2(C)C3(CCC2C(CCC(=O)[O-]) C)C)C1(C)C)C |
| InChI: | InChI=1/C29H44O6/c1-16(8-9-23(33)34)18-10-13-28(6)25-19(31)14-21-26(3,4)22(35-17(2)30)11-12-27(21,5)24(25)20(32)15-29(18,28)7/h16,18,21-22,24-25H,8-15H2,1-7H3,(H,33,34)/p-1/t16-,18-,21+,22+,24+,25-,27+,28+,29-/m1/s1 |
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Potential Energy Epot(MMFF94)=131.962 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 487.657 g/mol | logS: -6.1914 | SlogP: 4.1274 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0656754 | Sterimol/B1: 2.302 | Sterimol/B2: 3.77928 | Sterimol/B3: 4.03077 | |||
| Sterimol/B4: 7.13318 | Sterimol/L: 22.497 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 725.283 | Positive charged surface: 457.173 | Negative charged surface: 268.11 | Volume: 491.125 | |||
| Hydrophobic surface: 468.239 | Hydrophilic surface: 257.044 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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