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| SMILES: | O1C(C(O)C(O)C(O)C1CO)c1c(O)c(O)c2c(c1O)C(=O)c1c(cc(O)c(C(=O) [O-])c1C)C2=O |
| InChI: | InChI=1/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/p-1/t7-,14+,19+,20+,21-/m0/s1 |
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Potential Energy Epot(MMFF94)=90.3219 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 491.381 g/mol | logS: -2.59585 | SlogP: -2.43328 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0572782 | Sterimol/B1: 1.9958 | Sterimol/B2: 3.94728 | Sterimol/B3: 4.90357 | |||
| Sterimol/B4: 8.06329 | Sterimol/L: 18.9633 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.625 | Positive charged surface: 369.968 | Negative charged surface: 261.656 | Volume: 383.625 | |||
| Hydrophobic surface: 249.435 | Hydrophilic surface: 382.19 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 11 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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