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| SMILES: | O(C(=O)C(CC)(C)C)C1C2C(=CC(C1)C)C=CC(C)C2CCC(O)CC(O)CC(=O)[O -] |
| InChI: | InChI=1/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/p-1/t15-,16+,18-,19-,20+,21+,23+/m0/s1 |
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Potential Energy Epot(MMFF94)=38.8384 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 435.581 g/mol | logS: -3.92626 | SlogP: 2.771 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.141056 | Sterimol/B1: 2.43156 | Sterimol/B2: 3.86249 | Sterimol/B3: 5.06333 | |||
| Sterimol/B4: 12.4527 | Sterimol/L: 18.3571 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 722.488 | Positive charged surface: 487.529 | Negative charged surface: 234.958 | Volume: 446 | |||
| Hydrophobic surface: 470.572 | Hydrophilic surface: 251.916 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | 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: 1 | ||||
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