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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)=94.2091 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: 0.0531311 | Sterimol/B1: 2.06787 | Sterimol/B2: 3.16435 | Sterimol/B3: 5.06128 | |||
| Sterimol/B4: 8.01652 | Sterimol/L: 18.2754 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.338 | Positive charged surface: 371.071 | Negative charged surface: 259.267 | Volume: 386.125 | |||
| Hydrophobic surface: 259.753 | Hydrophilic surface: 370.585 | |||||
| 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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