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| SMILES: | P(OCC1OC(O)C(NC(=O)C)C(O)C1O)(=O)([O-])[O-] |
| InChI: | InChI=1/C8H16NO9P/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H2,14,15,16)/p-2/t4-,5+,6+,7-,8-/m0/s1 |
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Potential Energy Epot(MMFF94)=18.8189 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.172 g/mol | logS: 0.93686 | SlogP: -5.2948 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.179992 | Sterimol/B1: 2.37293 | Sterimol/B2: 3.01655 | Sterimol/B3: 5.1285 | |||
| Sterimol/B4: 5.26597 | Sterimol/L: 14.1159 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 453.086 | Positive charged surface: 234.645 | Negative charged surface: 218.442 | Volume: 223.375 | |||
| Hydrophobic surface: 179.944 | Hydrophilic surface: 273.142 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 3 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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