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| SMILES: | OC(C(NC(=O)C)C(O)CC(O)C(O)=O)C(O)C(O)CO |
| InChI: | InChI=1/C11H21NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5-10,13,15-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,6+,7-,8+,9-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=93.8097 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 311.287 g/mol | logS: 1.24716 | SlogP: -4.2374 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0956796 | Sterimol/B1: 2.06954 | Sterimol/B2: 3.38587 | Sterimol/B3: 3.57599 | |||
| Sterimol/B4: 7.58625 | Sterimol/L: 15.8539 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 517.199 | Positive charged surface: 341.376 | Negative charged surface: 175.824 | Volume: 266.375 | |||
| Hydrophobic surface: 193.063 | Hydrophilic surface: 324.136 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 9 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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
