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| SMILES: | O1C(C(O)C(O)CO)C(NC(=O)C)C(OC(=O)C)CC1(OC)C(=O)[O-] |
| InChI: | InChI=1/C14H23NO10/c1-6(17)15-10-9(24-7(2)18)4-14(23-3,13(21)22)25-12(10)11(20)8(19)5-16/h8-12,16,19-20H,4-5H2,1-3H3,(H,15,17)(H,21,22)/p-1/t8-,9+,10-,11-,12+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=80.613 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 364.327 g/mol | logS: -0.52652 | SlogP: -3.9816 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.33459 | Sterimol/B1: 2.31938 | Sterimol/B2: 4.58939 | Sterimol/B3: 5.4494 | |||
| Sterimol/B4: 9.09476 | Sterimol/L: 12.9178 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 556.681 | Positive charged surface: 347.985 | Negative charged surface: 208.696 | Volume: 310.875 | |||
| Hydrophobic surface: 333.688 | Hydrophilic surface: 222.993 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| 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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