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| SMILES: | O(C(=O)C1C(C)(C)C1\C=C(/C(OC)=O)\C)C1CC(=O)C(CC(O)\C=C\CO)=C 1C |
| InChI: | InChI=1/C22H30O7/c1-12(20(26)28-5)9-16-19(22(16,3)4)21(27)29-18-11-17(25)15(13(18)2)10-14(24)7-6-8-23/h6-7,9,14,16,18-19,23-24H,8,10-11H2,1-5H3/b7-6+,12-9-/t14-,16+,18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=70.941 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.475 g/mol | logS: -2.70079 | SlogP: 1.8785 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0658666 | Sterimol/B1: 3.19463 | Sterimol/B2: 4.95251 | Sterimol/B3: 5.34674 | |||
| Sterimol/B4: 6.34493 | Sterimol/L: 19.8869 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 735.23 | Positive charged surface: 518.219 | Negative charged surface: 217.011 | Volume: 400.875 | |||
| Hydrophobic surface: 535.33 | Hydrophilic surface: 199.9 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.