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| SMILES: | ClCC1(O)C2C(O)(C3OC(=O)C(C3C(OC(=O)\C(=C\C)\C)C1)=C)C(=CC2O) C |
| InChI: | InChI=1/C20H25ClO7/c1-5-9(2)17(23)27-13-7-19(25,8-21)15-12(22)6-10(3)20(15,26)16-14(13)11(4)18(24)28-16/h5-6,12-16,22,25-26H,4,7-8H2,1-3H3/b9-5+/t12-,13+,14-,15+,16+,19+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=124.248 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 412.866 g/mol | logS: -2.91781 | SlogP: 1.0039 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.11069 | Sterimol/B1: 3.63055 | Sterimol/B2: 3.71291 | Sterimol/B3: 5.25305 | |||
| Sterimol/B4: 6.13757 | Sterimol/L: 16.1349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.887 | Positive charged surface: 339.383 | Negative charged surface: 256.504 | Volume: 367.25 | |||
| Hydrophobic surface: 337.446 | Hydrophilic surface: 258.441 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.