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| SMILES: | O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(O)CCC(O)CC1(O)CC3 |
| InChI: | InChI=1/C22H32O6/c1-19-6-3-17-16(4-7-20(25)11-14(23)2-8-22(17,20)27)21(19,26)9-5-15(19)13-10-18(24)28-12-13/h10,14-17,23,25-27H,2-9,11-12H2,1H3/t14-,15+,16-,17+,19+,20+,21+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=172.777 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.492 g/mol | logS: -2.45133 | SlogP: 1.444 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109907 | Sterimol/B1: 2.58885 | Sterimol/B2: 3.84612 | Sterimol/B3: 4.77477 | |||
| Sterimol/B4: 5.25482 | Sterimol/L: 17.0062 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 561.301 | Positive charged surface: 391.953 | Negative charged surface: 169.347 | Volume: 363.375 | |||
| Hydrophobic surface: 330.925 | Hydrophilic surface: 230.376 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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.