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| SMILES: | S(OCC(O)C(O)C(OC1OC(C(=O)[O-])C(O)C(O)C1O)C(NC(=O)C)C=O)(=O) (=O)[O-] |
| InChI: | InChI=1/C14H23NO15S/c1-4(17)15-5(2-16)11(7(19)6(18)3-28-31(25,26)27)29-14-10(22)8(20)9(21)12(30-14)13(23)24/h2,5-12,14,18-22H,3H2,1H3,(H,15,17)(H,23,24)(H,25,26,27)/p-2/t5-,6-,7-,8-,9+,10-,11+,12-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=94.6018 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 475.38 g/mol | logS: 0.29191 | SlogP: -7.1687 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.165073 | Sterimol/B1: 3.84877 | Sterimol/B2: 4.99399 | Sterimol/B3: 5.12905 | |||
| Sterimol/B4: 7.38472 | Sterimol/L: 16.3442 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.568 | Positive charged surface: 301.074 | Negative charged surface: 330.494 | Volume: 354.25 | |||
| Hydrophobic surface: 225.482 | Hydrophilic surface: 406.086 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 10 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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