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| SMILES: | SCCCCCCC(O)NC(C(OP(=O)([O-])[O-])C)C(=O)[O-] |
| InChI: | InChI=1/C11H24NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8-10,12-13,21H,2-7H2,1H3,(H,14,15)(H2,16,17,18)/p-3/t8-,9-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=30.8119 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 342.329 g/mol | logS: -1.65801 | SlogP: -2.9432 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0580927 | Sterimol/B1: 2.57998 | Sterimol/B2: 2.89153 | Sterimol/B3: 5.88442 | |||
| Sterimol/B4: 6.15912 | Sterimol/L: 19.1091 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 587.17 | Positive charged surface: 307.38 | Negative charged surface: 279.79 | Volume: 292 | |||
| Hydrophobic surface: 279.984 | Hydrophilic surface: 307.186 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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