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| SMILES: | O(C(=O)C)C1C2(C(CC1CC(=O)[O-])C1C(CC2)C2(C(CC(OC(=O)C)CC2)=C C1)C)C |
| InChI: | InChI=1/C25H36O6/c1-14(26)30-18-7-9-24(3)17(13-18)5-6-19-20(24)8-10-25(4)21(19)11-16(12-22(28)29)23(25)31-15(2)27/h5,16,18-21,23H,6-13H2,1-4H3,(H,28,29)/p-1/t16-,18+,19-,20-,21-,23+,24+,25-/m1/s1 |
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Potential Energy Epot(MMFF94)=87.8061 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 431.549 g/mol | logS: -4.86564 | SlogP: 3.1787 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0946718 | Sterimol/B1: 4.39531 | Sterimol/B2: 4.5779 | Sterimol/B3: 4.97508 | |||
| Sterimol/B4: 5.59061 | Sterimol/L: 19.0329 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.546 | Positive charged surface: 447.112 | Negative charged surface: 239.434 | Volume: 425.625 | |||
| Hydrophobic surface: 486.202 | Hydrophilic surface: 200.344 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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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