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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-2/t8-,9-,10-/m1/s1 |
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Potential Energy Epot(MMFF94)=-63.9273 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 343.337 g/mol | logS: -1.58649 | SlogP: -2.3112 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0306518 | Sterimol/B1: 2.22568 | Sterimol/B2: 3.10742 | Sterimol/B3: 3.24893 | |||
| Sterimol/B4: 6.67989 | Sterimol/L: 19.9097 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 579.82 | Positive charged surface: 327.532 | Negative charged surface: 252.289 | Volume: 291.375 | |||
| Hydrophobic surface: 294.68 | Hydrophilic surface: 285.14 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 4 | Acid groups: 4 | 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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