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| SMILES: | O1C2C3C(CC1c1ccoc1)(COC(=O)C)C(CC1OC(=O)C(CC2)C13C)C |
| InChI: | InChI=1/C22H28O6/c1-12-8-18-21(3)15(20(24)28-18)4-5-16-19(21)22(12,11-26-13(2)23)9-17(27-16)14-6-7-25-10-14/h6-7,10,12,15-19H,4-5,8-9,11H2,1-3H3/t12-,15+,16-,17-,18+,19+,21+,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=118.156 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 388.46 g/mol | logS: -4.10466 | SlogP: 3.7523 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.272911 | Sterimol/B1: 2.47592 | Sterimol/B2: 5.37636 | Sterimol/B3: 6.74322 | |||
| Sterimol/B4: 7.03564 | Sterimol/L: 14.7613 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.1 | Positive charged surface: 348.853 | Negative charged surface: 244.247 | Volume: 361.25 | |||
| Hydrophobic surface: 440.491 | Hydrophilic surface: 152.609 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.