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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-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.9425 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: 0.1823 | Sterimol/B1: 3.71096 | Sterimol/B2: 4.18198 | Sterimol/B3: 4.26474 | |||
| Sterimol/B4: 7.23473 | Sterimol/L: 12.4067 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 498.579 | Positive charged surface: 319.873 | Negative charged surface: 178.706 | Volume: 271 | |||
| Hydrophobic surface: 278.351 | Hydrophilic surface: 220.228 | |||||
| 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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