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| SMILES: | O1CC(CC2C3(C(CCC12C=O)C(CCC3)(C(=O)[O-])C)C)C(=O)C(C)C |
| InChI: | InChI=1/C21H32O5/c1-13(2)17(23)14-10-16-19(3)7-5-8-20(4,18(24)25)15(19)6-9-21(16,12-22)26-11-14/h12-16H,5-11H2,1-4H3,(H,24,25)/p-1/t14-,15-,16+,19-,20-,21-/m1/s1 |
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Potential Energy Epot(MMFF94)=101.85 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.474 g/mol | logS: -3.50725 | SlogP: 2.1583 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.264507 | Sterimol/B1: 3.34492 | Sterimol/B2: 3.49213 | Sterimol/B3: 4.98123 | |||
| Sterimol/B4: 7.23316 | Sterimol/L: 14.5844 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.174 | Positive charged surface: 369.148 | Negative charged surface: 186.026 | Volume: 361 | |||
| Hydrophobic surface: 373.08 | Hydrophilic surface: 182.094 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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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