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| SMILES: | O1C(C(O)C(O)CO)C(NC(=O)C)C(O)CC1(OC)C(=O)[O-] |
| InChI: | InChI=1/C12H21NO9/c1-5(15)13-8-6(16)3-12(21-2,11(19)20)22-10(8)9(18)7(17)4-14/h6-10,14,16-18H,3-4H2,1-2H3,(H,13,15)(H,19,20)/p-1/t6-,7+,8+,9+,10+,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=91.4777 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.29 g/mol | logS: 0.09155 | SlogP: -4.5524 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.207674 | Sterimol/B1: 2.20976 | Sterimol/B2: 3.60982 | Sterimol/B3: 4.60386 | |||
| Sterimol/B4: 8.7888 | Sterimol/L: 12.1798 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 515.416 | Positive charged surface: 334.878 | Negative charged surface: 180.538 | Volume: 272.875 | |||
| Hydrophobic surface: 266.102 | Hydrophilic surface: 249.314 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | 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: 0 | Oprea's lead like rule: 0 | ||||
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