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| SMILES: | O1C2C(C(=C)C1=O)C(OC(=O)\C(=C\C)\C)CC1(OC1C1OC1C(=C)C2O)C |
| InChI: | InChI=1/C20H24O7/c1-6-8(2)18(22)24-11-7-20(5)17(27-20)16-14(25-16)10(4)13(21)15-12(11)9(3)19(23)26-15/h6,11-17,21H,3-4,7H2,1-2,5H3/b8-6+/t11-,12+,13-,14-,15-,16-,17-,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=120.445 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.405 g/mol | logS: -3.22566 | SlogP: 1.2079 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.251179 | Sterimol/B1: 3.76789 | Sterimol/B2: 3.81605 | Sterimol/B3: 6.0594 | |||
| Sterimol/B4: 7.20545 | Sterimol/L: 14.3356 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.945 | Positive charged surface: 332.341 | Negative charged surface: 238.604 | Volume: 351.5 | |||
| Hydrophobic surface: 353.535 | Hydrophilic surface: 217.41 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.