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| SMILES: | O(C(C(NC(=O)C)C=O)C(O)C(O)CO)C(C(=O)[O-])C |
| InChI: | InChI=1/C11H19NO8/c1-5(11(18)19)20-10(9(17)8(16)4-14)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)/p-1/t5-,7-,8-,9-,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=69.2521 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 292.264 g/mol | logS: 0.07846 | SlogP: -4.0723 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.177005 | Sterimol/B1: 2.36781 | Sterimol/B2: 4.89133 | Sterimol/B3: 5.16267 | |||
| Sterimol/B4: 6.01598 | Sterimol/L: 13.1534 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 478.46 | Positive charged surface: 266.71 | Negative charged surface: 211.75 | Volume: 253.75 | |||
| Hydrophobic surface: 216.738 | Hydrophilic surface: 261.722 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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