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| SMILES: | O=C([O-])C1N(CCC1)C(=O)C([NH2+]C(CCc1ccccc1)C(=O)[O-])C |
| InChI: | InChI=1/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/p-1/t12-,14-,15-/m1/s1 |
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Potential Energy Epot(MMFF94)=75.3162 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 347.391 g/mol | logS: -2.82298 | SlogP: -2.56953 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.124334 | Sterimol/B1: 3.53131 | Sterimol/B2: 3.66896 | Sterimol/B3: 5.22403 | |||
| Sterimol/B4: 7.36853 | Sterimol/L: 15.2183 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 599.332 | Positive charged surface: 338.158 | Negative charged surface: 261.174 | Volume: 333.25 | |||
| Hydrophobic surface: 406.575 | Hydrophilic surface: 192.757 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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