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| SMILES: | O1C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1Nc1ccc(cc1)C(=O)[O-] |
| InChI: | InChI=1/C19H27NO12/c21-5-9-11(23)12(24)15(27)19(31-9)32-16-10(6-22)30-17(14(26)13(16)25)20-8-3-1-7(2-4-8)18(28)29/h1-4,9-17,19-27H,5-6H2,(H,28,29)/p-1/t9-,10+,11-,12+,13+,14+,15-,16+,17-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=125.907 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.412 g/mol | logS: -0.48047 | SlogP: -4.9139 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.146609 | Sterimol/B1: 4.55625 | Sterimol/B2: 4.81449 | Sterimol/B3: 4.82808 | |||
| Sterimol/B4: 5.72935 | Sterimol/L: 17.1175 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 638.533 | Positive charged surface: 390.17 | Negative charged surface: 248.363 | Volume: 385.75 | |||
| Hydrophobic surface: 308.521 | Hydrophilic surface: 330.012 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 10 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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