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| SMILES: | S(OCC(O)C(O)C(O)C(NC(=O)C)C=O)(=O)(=O)[O-] |
| InChI: | InChI=1/C8H15NO9S/c1-4(11)9-5(2-10)7(13)8(14)6(12)3-18-19(15,16)17/h2,5-8,12-14H,3H2,1H3,(H,9,11)(H,15,16,17)/p-1/t5-,6-,7-,8-/m1/s1 |
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Potential Energy Epot(MMFF94)=19.5489 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.264 g/mol | logS: 0.45797 | SlogP: -3.7505 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0995399 | Sterimol/B1: 2.0791 | Sterimol/B2: 3.25726 | Sterimol/B3: 4.0146 | |||
| Sterimol/B4: 6.60768 | Sterimol/L: 14.3509 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 474.178 | Positive charged surface: 233.311 | Negative charged surface: 240.867 | Volume: 229 | |||
| Hydrophobic surface: 173.55 | Hydrophilic surface: 300.628 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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