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| SMILES: | P(O)(O)(=O)C(NC(CC(C)C)C(=O)[O-])c1ccccc1 |
| InChI: | InChI=1/C13H20NO5P/c1-9(2)8-11(13(15)16)14-12(20(17,18)19)10-6-4-3-5-7-10/h3-7,9,11-12,14H,8H2,1-2H3,(H,15,16)(H2,17,18,19)/p-1/t11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=37.3537 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.271 g/mol | logS: -2.1523 | SlogP: -0.3576 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.180945 | Sterimol/B1: 4.25458 | Sterimol/B2: 4.45435 | Sterimol/B3: 4.46015 | |||
| Sterimol/B4: 5.8237 | Sterimol/L: 13.7106 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 510.156 | Positive charged surface: 283.454 | Negative charged surface: 226.702 | Volume: 275.25 | |||
| Hydrophobic surface: 296.434 | Hydrophilic surface: 213.722 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | 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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