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| SMILES: | P(=O)([O-])(C(N)c1ccccc1)CC(CC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C14H22NO4P/c1-10(2)8-12(14(16)17)9-20(18,19)13(15)11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,15H2,1-2H3,(H,16,17)(H,18,19)/p-2/t12-,13-/m0/s1 |
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Potential Energy Epot(MMFF94)=69.2327 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 297.291 g/mol | logS: -2.30879 | SlogP: -0.2802 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0938863 | Sterimol/B1: 2.53671 | Sterimol/B2: 3.22353 | Sterimol/B3: 4.87906 | |||
| Sterimol/B4: 7.12727 | Sterimol/L: 15.1291 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 524.274 | Positive charged surface: 283.66 | Negative charged surface: 240.613 | Volume: 282.125 | |||
| Hydrophobic surface: 329.954 | Hydrophilic surface: 194.32 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | 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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