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| SMILES: | O1C(OC(C(O)C(NC(=O)C)C=O)C(O)CO)C(O)C(O)C=C1C(=O)[O-] |
| InChI: | InChI=1/C14H21NO11/c1-5(18)15-6(3-16)10(21)12(8(20)4-17)26-14-11(22)7(19)2-9(25-14)13(23)24/h2-3,6-8,10-12,14,17,19-22H,4H2,1H3,(H,15,18)(H,23,24)/p-1/t6-,7-,8-,10+,11-,12-,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=77.9278 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.31 g/mol | logS: 0.18895 | SlogP: -5.4988 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.336812 | Sterimol/B1: 2.56216 | Sterimol/B2: 2.81648 | Sterimol/B3: 6.20742 | |||
| Sterimol/B4: 9.44513 | Sterimol/L: 12.6177 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 557.881 | Positive charged surface: 333.909 | Negative charged surface: 223.972 | Volume: 312.75 | |||
| Hydrophobic surface: 199.374 | Hydrophilic surface: 358.507 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 9 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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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