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| SMILES: | O=C(NC(CCC(=O)[O-])C(=O)[O-])C(NC(=O)C([NH3+])Cc1ccccc1)CCC( =O)[O-] |
| InChI: | InChI=1/C19H25N3O8/c20-12(10-11-4-2-1-3-5-11)17(27)21-13(6-8-15(23)24)18(28)22-14(19(29)30)7-9-16(25)26/h1-5,12-14H,6-10,20H2,(H,21,27)(H,22,28)(H,23,24)(H,25,26)(H,29,30)/p-2/t12-,13+,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=79.9745 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.406 g/mol | logS: -2.36827 | SlogP: -5.38073 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0935885 | Sterimol/B1: 3.39951 | Sterimol/B2: 4.30832 | Sterimol/B3: 5.57574 | |||
| Sterimol/B4: 8.6237 | Sterimol/L: 18.7194 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 696.015 | Positive charged surface: 358.191 | Negative charged surface: 337.824 | Volume: 377.625 | |||
| Hydrophobic surface: 309.195 | Hydrophilic surface: 386.82 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 6 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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