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| SMILES: | S(OCC(O)C(OC1OC(=CC(O)C1O)C(=O)[O-])C(O)C(N)C=O)(=O)(=O)[O-] |
| InChI: | InChI=1/C12H19NO13S/c13-4(2-14)8(17)10(6(16)3-24-27(21,22)23)26-12-9(18)5(15)1-7(25-12)11(19)20/h1-2,4-6,8-10,12,15-18H,3,13H2,(H,19,20)(H,21,22,23)/p-2/t4-,5-,6-,8-,9-,10+,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=74.1507 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.328 g/mol | logS: 0.12835 | SlogP: -6.1917 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.167323 | Sterimol/B1: 3.13753 | Sterimol/B2: 4.22534 | Sterimol/B3: 4.6928 | |||
| Sterimol/B4: 7.44739 | Sterimol/L: 14.9212 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 567.01 | Positive charged surface: 273.152 | Negative charged surface: 293.858 | Volume: 306.25 | |||
| Hydrophobic surface: 133.677 | Hydrophilic surface: 433.333 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 9 | Acid groups: 5 | 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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