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| SMILES: | OC1CC(O)(CC(C(O)C(O)CO)C1NC(=O)C)C(=O)[O-] |
| InChI: | InChI=1/C12H21NO8/c1-5(15)13-9-6(10(18)8(17)4-14)2-12(21,11(19)20)3-7(9)16/h6-10,14,16-18,21H,2-4H2,1H3,(H,13,15)(H,19,20)/p-1/t6-,7+,8-,9+,10+,12-/m1/s1 |
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Potential Energy Epot(MMFF94)=61.2778 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 306.291 g/mol | logS: 0.35723 | SlogP: -4.5429 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.170885 | Sterimol/B1: 2.29763 | Sterimol/B2: 2.97641 | Sterimol/B3: 4.17245 | |||
| Sterimol/B4: 10.591 | Sterimol/L: 12.5612 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 492.775 | Positive charged surface: 306.539 | Negative charged surface: 186.237 | Volume: 262.75 | |||
| Hydrophobic surface: 213.534 | Hydrophilic surface: 279.241 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 6 | 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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