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| SMILES: | S(OC1C(O)C=C(OC1OC(C(O)C(NC(=O)CC)C=O)C(O)CO)C(=O)[O-])(=O)( =O)[O-] |
| InChI: | InChI=1/C15H23NO14S/c1-2-10(21)16-6(4-17)11(22)12(8(20)5-18)29-15-13(30-31(25,26)27)7(19)3-9(28-15)14(23)24/h3-4,6-8,11-13,15,18-20,22H,2,5H2,1H3,(H,16,21)(H,23,24)(H,25,26,27)/p-2/t6-,7-,8-,11+,12-,13-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=53.1034 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 471.392 g/mol | logS: -0.56199 | SlogP: -5.6242 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.47339 | Sterimol/B1: 2.06424 | Sterimol/B2: 4.67648 | Sterimol/B3: 6.52369 | |||
| Sterimol/B4: 8.97432 | Sterimol/L: 12.9748 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 631.991 | Positive charged surface: 321.195 | Negative charged surface: 310.796 | Volume: 362.625 | |||
| Hydrophobic surface: 199.697 | Hydrophilic surface: 432.294 | |||||
| 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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