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| SMILES: | O=C([O-])C1C2CC3C(C=C2C(C)C)(CCC2C(CCCC23C)(C(=O)[O-])C)C1C( =O)[O-] |
| InChI: | InChI=1/C24H34O6/c1-12(2)14-11-24-9-6-15-22(3,7-5-8-23(15,4)21(29)30)16(24)10-13(14)17(19(25)26)18(24)20(27)28/h11-13,15-18H,5-10H2,1-4H3,(H,25,26)(H,27,28)(H,29,30)/p-3/t13-,15+,16+,17+,18+,22-,23-,24-/m0/s1 |
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Potential Energy Epot(MMFF94)=132.147 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.506 g/mol | logS: -5.82914 | SlogP: 0.2935 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.259484 | Sterimol/B1: 2.28858 | Sterimol/B2: 3.95289 | Sterimol/B3: 4.67841 | |||
| Sterimol/B4: 9.21139 | Sterimol/L: 14.0102 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.015 | Positive charged surface: 343.654 | Negative charged surface: 239.361 | Volume: 396 | |||
| Hydrophobic surface: 334.792 | Hydrophilic surface: 248.223 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 6 | 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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