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| SMILES: | P(=O)([O-])(CCc1ccccc1)CCCCCC([NH3+])C(=O)[O-] |
| InChI: | InChI=1/C15H24NO4P/c16-14(15(17)18)9-5-2-6-11-21(19,20)12-10-13-7-3-1-4-8-13/h1,3-4,7-8,14H,2,5-6,9-12,16H2,(H,17,18)(H,19,20)/p-1/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=18.374 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 312.326 g/mol | logS: -1.64287 | SlogP: -1.28193 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0404424 | Sterimol/B1: 3.17313 | Sterimol/B2: 3.49532 | Sterimol/B3: 4.35909 | |||
| Sterimol/B4: 4.99073 | Sterimol/L: 20.1398 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 593.168 | Positive charged surface: 365.682 | Negative charged surface: 227.486 | Volume: 303.875 | |||
| Hydrophobic surface: 390.413 | Hydrophilic surface: 202.755 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 1 | ||||||
| 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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