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| SMILES: | O1C(CC2(C(CC3OC(=O)C4CC(O)CC2C34)C1=O)C)c1ccoc1 |
| InChI: | InChI=1/C19H22O6/c1-19-7-15(9-2-3-23-8-9)25-18(22)13(19)6-14-16-11(17(21)24-14)4-10(20)5-12(16)19/h2-3,8,10-16,20H,4-7H2,1H3/t10-,11+,12+,13+,14-,15+,16+,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=125.558 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 346.379 g/mol | logS: -3.2305 | SlogP: 2.318 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.257834 | Sterimol/B1: 2.18311 | Sterimol/B2: 3.25771 | Sterimol/B3: 6.41821 | |||
| Sterimol/B4: 7.31046 | Sterimol/L: 13.8256 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 507.293 | Positive charged surface: 285.371 | Negative charged surface: 221.922 | Volume: 305.625 | |||
| Hydrophobic surface: 319.745 | Hydrophilic surface: 187.548 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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.