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| SMILES: | O1C(C(=O)[O-])C(O)C(O)C(O)C1OC(=O)C1C(C)(C)C1\C=C(\CO)/C |
| InChI: | InChI=1/C16H24O9/c1-6(5-17)4-7-8(16(7,2)3)14(23)25-15-11(20)9(18)10(19)12(24-15)13(21)22/h4,7-12,15,17-20H,5H2,1-3H3,(H,21,22)/p-1/b6-4-/t7-,8+,9+,10+,11-,12+,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=63.9226 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 359.351 g/mol | logS: -1.03383 | SlogP: -2.7021 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.104503 | Sterimol/B1: 2.61551 | Sterimol/B2: 4.51021 | Sterimol/B3: 4.73706 | |||
| Sterimol/B4: 5.20645 | Sterimol/L: 15.7156 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.454 | Positive charged surface: 364.697 | Negative charged surface: 218.757 | Volume: 319.25 | |||
| Hydrophobic surface: 310.114 | Hydrophilic surface: 273.34 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | 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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