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| SMILES: | O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(O)C(O)=O |
| InChI: | InChI=1/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6-,7+,8+,9+,11+/m0/s1 |
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Potential Energy Epot(MMFF94)=106.602 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 309.271 g/mol | logS: 0.69718 | SlogP: -3.8718 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.193626 | Sterimol/B1: 2.25883 | Sterimol/B2: 3.78223 | Sterimol/B3: 3.88881 | |||
| Sterimol/B4: 9.0434 | Sterimol/L: 12.3293 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 495.554 | Positive charged surface: 339.142 | Negative charged surface: 156.412 | Volume: 255 | |||
| Hydrophobic surface: 199.731 | Hydrophilic surface: 295.823 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | 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
