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| SMILES: | O1C2C(=O)C(CCC\C(=C/CCC(O)(C1CC2C(C(OC)=O)=C)C)\C)C |
| InChI: | InChI=1/C21H32O5/c1-13-8-6-10-14(2)18(22)19-16(15(3)20(23)25-5)12-17(26-19)21(4,24)11-7-9-13/h9,14,16-17,19,24H,3,6-8,10-12H2,1-2,4-5H3/b13-9+/t14-,16-,17-,19-,21+/m0/s1 |
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Potential Energy Epot(MMFF94)=135.671 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.482 g/mol | logS: -3.27508 | SlogP: 3.3559 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.22303 | Sterimol/B1: 2.63262 | Sterimol/B2: 3.10838 | Sterimol/B3: 6.00813 | |||
| Sterimol/B4: 7.92353 | Sterimol/L: 12.818 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 568.747 | Positive charged surface: 402.092 | Negative charged surface: 166.655 | Volume: 369.875 | |||
| Hydrophobic surface: 423.046 | Hydrophilic surface: 145.701 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.