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| SMILES: | O1C23C4OC(C(=C)C(=O)C4(C)C1=O)C(CC(CCCC2C=C(C(=O)[O-])C(C3)C )C)C |
| InChI: | InChI=1/C24H32O6/c1-12-7-6-8-16-10-17(20(26)27)14(3)11-24(16)21-23(5,22(28)30-24)19(25)15(4)18(29-21)13(2)9-12/h10,12-14,16,18,21H,4,6-9,11H2,1-3,5H3,(H,26,27)/p-1/t12-,13+,14+,16+,18-,21-,23+,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=89.1889 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.506 g/mol | logS: -5.52718 | SlogP: 2.3595 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.143254 | Sterimol/B1: 2.70453 | Sterimol/B2: 2.91 | Sterimol/B3: 5.09648 | |||
| Sterimol/B4: 9.54431 | Sterimol/L: 13.5832 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.083 | Positive charged surface: 369.268 | Negative charged surface: 233.815 | Volume: 402.75 | |||
| Hydrophobic surface: 362.921 | Hydrophilic surface: 240.162 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | 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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