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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OCC(NC(=O)c1ccccc1)C(O)c1ccccc1 |
| InChI: | InChI=1/C22H27NO8/c24-11-16-18(26)19(27)20(28)22(31-16)30-12-15(17(25)13-7-3-1-4-8-13)23-21(29)14-9-5-2-6-10-14/h1-10,15-20,22,24-28H,11-12H2,(H,23,29)/t15-,16-,17-,18+,19+,20+,22-/m0/s1 |
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Potential Energy Epot(MMFF94)=141.106 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 433.457 g/mol | logS: -2.60106 | SlogP: -0.5694 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.153425 | Sterimol/B1: 2.35006 | Sterimol/B2: 4.67658 | Sterimol/B3: 4.89761 | |||
| Sterimol/B4: 11.3557 | Sterimol/L: 15.5148 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 694.088 | Positive charged surface: 447.686 | Negative charged surface: 246.403 | Volume: 399.375 | |||
| Hydrophobic surface: 480.815 | Hydrophilic surface: 213.273 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.