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| SMILES: | O(CC(=O)[O-])c1ccc(cc1)C1(C2C3C(C(C1)C2)CCC3)c1ccc(OCC(=O)[O -])cc1 |
| InChI: | InChI=1/C26H28O6/c27-24(28)14-31-19-8-4-17(5-9-19)26(13-16-12-23(26)22-3-1-2-21(16)22)18-6-10-20(11-7-18)32-15-25(29)30/h4-11,16,21-23H,1-3,12-15H2,(H,27,28)(H,29,30)/p-2/t16-,21-,22+,23-/m1/s1 |
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Potential Energy Epot(MMFF94)=181.462 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.488 g/mol | logS: -8.44546 | SlogP: 1.6862 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.116358 | Sterimol/B1: 2.70516 | Sterimol/B2: 5.03661 | Sterimol/B3: 7.15043 | |||
| Sterimol/B4: 7.38702 | Sterimol/L: 18.0237 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 697.805 | Positive charged surface: 418.561 | Negative charged surface: 279.244 | Volume: 410.875 | |||
| Hydrophobic surface: 488.712 | Hydrophilic surface: 209.093 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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