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| SMILES: | P(O)(O)(=O)CCCC(NC(=O)Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C13H18NO6P/c15-12(9-10-5-2-1-3-6-10)14-11(13(16)17)7-4-8-21(18,19)20/h1-3,5-6,11H,4,7-9H2,(H,14,15)(H,16,17)(H2,18,19,20)/p-1/t11-/m1/s1 |
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Potential Energy Epot(MMFF94)=-8.20769 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 314.254 g/mol | logS: -1.58279 | SlogP: -1.64853 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0609444 | Sterimol/B1: 2.68009 | Sterimol/B2: 3.55448 | Sterimol/B3: 4.06499 | |||
| Sterimol/B4: 7.11432 | Sterimol/L: 15.8383 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 554.326 | Positive charged surface: 294.999 | Negative charged surface: 259.327 | Volume: 275.625 | |||
| Hydrophobic surface: 308.209 | Hydrophilic surface: 246.117 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| 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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