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| SMILES: | OC(C(NC(=O)c1ccc(cc1)C(=O)NC(C(O)C)C(=O)[O-])C(=O)[O-])C |
| InChI: | InChI=1/C16H20N2O8/c1-7(19)11(15(23)24)17-13(21)9-3-5-10(6-4-9)14(22)18-12(8(2)20)16(25)26/h3-8,11-12,19-20H,1-2H3,(H,17,21)(H,18,22)(H,23,24)(H,25,26)/p-2/t7-,8+,11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.6786 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 366.326 g/mol | logS: -2.43906 | SlogP: -3.8552 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0522965 | Sterimol/B1: 3.05645 | Sterimol/B2: 4.48381 | Sterimol/B3: 4.52046 | |||
| Sterimol/B4: 4.72402 | Sterimol/L: 17.7762 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 603.89 | Positive charged surface: 308.597 | Negative charged surface: 295.293 | Volume: 319.125 | |||
| Hydrophobic surface: 272.413 | Hydrophilic surface: 331.477 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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