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| SMILES: | O1C(CC2C3(C(CCC12COC(=O)C)C(CCC3)(C)C)C)C1=CC(OC1O)=O |
| InChI: | InChI=1/C22H32O6/c1-13(23)26-12-22-9-6-16-20(2,3)7-5-8-21(16,4)17(22)11-15(28-22)14-10-18(24)27-19(14)25/h10,15-17,19,25H,5-9,11-12H2,1-4H3/t15-,16-,17+,19+,21+,22-/m1/s1 |
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Potential Energy Epot(MMFF94)=106.462 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.492 g/mol | logS: -6.10013 | SlogP: 3.1214 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.156475 | Sterimol/B1: 2.11779 | Sterimol/B2: 4.33356 | Sterimol/B3: 4.70736 | |||
| Sterimol/B4: 9.6492 | Sterimol/L: 15.0667 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.476 | Positive charged surface: 386.371 | Negative charged surface: 212.105 | Volume: 376.25 | |||
| Hydrophobic surface: 382.861 | Hydrophilic surface: 215.615 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.