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| SMILES: | SCCCCCCC(=O)NC(C(OP(=O)([O-])[O-])C)C(=O)[O-] |
| InChI: | InChI=1/C11H22NO7PS/c1-8(19-20(16,17)18)10(11(14)15)12-9(13)6-4-2-3-5-7-21/h8,10,21H,2-7H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)/p-3/t8-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=35.9356 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 340.313 g/mol | logS: -2.0656 | SlogP: -2.735 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0534259 | Sterimol/B1: 2.14517 | Sterimol/B2: 4.633 | Sterimol/B3: 5.03323 | |||
| Sterimol/B4: 5.66897 | Sterimol/L: 18.4841 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 589.614 | Positive charged surface: 299.871 | Negative charged surface: 289.743 | Volume: 284.5 | |||
| Hydrophobic surface: 274.303 | Hydrophilic surface: 315.311 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 5 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| 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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