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| SMILES: | BrCCCCCCC(=O)NC(C(OP(=O)([O-])[O-])C)C(=O)[O-] |
| InChI: | InChI=1/C11H21BrNO7P/c1-8(20-21(17,18)19)10(11(15)16)13-9(14)6-4-2-3-5-7-12/h8,10H,2-7H2,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/p-3/t8-,10+/m1/s1 |
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Potential Energy Epot(MMFF94)=36.0554 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.143 g/mol | logS: -2.17067 | SlogP: -2.2699 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0666786 | Sterimol/B1: 2.25364 | Sterimol/B2: 4.41629 | Sterimol/B3: 5.24896 | |||
| Sterimol/B4: 5.70993 | Sterimol/L: 18.7482 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 594.01 | Positive charged surface: 268.764 | Negative charged surface: 325.246 | Volume: 295 | |||
| Hydrophobic surface: 250.326 | Hydrophilic surface: 343.684 | |||||
| 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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