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| SMILES: | OC12CCC(O)(C(O)C)C1(C)C(O)CC1C2(O)CC=C2CC(O)CCC12C |
| InChI: | InChI=1/C21H34O6/c1-12(22)19(25)8-9-21(27)18(19,3)16(24)11-15-17(2)6-5-14(23)10-13(17)4-7-20(15,21)26/h4,12,14-16,22-27H,5-11H2,1-3H3/t12-,14+,15+,16-,17+,18-,19+,20-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=218.757 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.497 g/mol | logS: -1.2121 | SlogP: 0.6226 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.134593 | Sterimol/B1: 3.32557 | Sterimol/B2: 4.05548 | Sterimol/B3: 4.66146 | |||
| Sterimol/B4: 4.69243 | Sterimol/L: 15.4559 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 542.49 | Positive charged surface: 407.052 | Negative charged surface: 135.438 | Volume: 360.75 | |||
| Hydrophobic surface: 318.302 | Hydrophilic surface: 224.188 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.