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| SMILES: | O1C2C(OC13CCCCC3)C(OCC=C)C(O)C(O)C2OCc1ccccc1 |
| InChI: | InChI=1/C22H30O6/c1-2-13-25-18-16(23)17(24)19(26-14-15-9-5-3-6-10-15)21-20(18)27-22(28-21)11-7-4-8-12-22/h2-3,5-6,9-10,16-21,23-24H,1,4,7-8,11-14H2/t16-,17-,18+,19-,20+,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=121.538 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 390.476 g/mol | logS: -3.84493 | SlogP: 2.5892 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.214226 | Sterimol/B1: 2.097 | Sterimol/B2: 2.52908 | Sterimol/B3: 7.33165 | |||
| Sterimol/B4: 10.0996 | Sterimol/L: 16.1589 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 675.883 | Positive charged surface: 459.745 | Negative charged surface: 216.137 | Volume: 381.375 | |||
| Hydrophobic surface: 529.825 | Hydrophilic surface: 146.058 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 6 | 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.