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| SMILES: | O(C)c1ccc(cc1)C([NH+]1CCCC1C(O)=O)c1ncccc1C |
| InChI: | InChI=1/C19H22N2O3/c1-13-5-3-11-20-17(13)18(14-7-9-15(24-2)10-8-14)21-12-4-6-16(21)19(22)23/h3,5,7-11,16,18H,4,6,12H2,1-2H3,(H,22,23)/p+1/t16-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=68.6616 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 327.404 g/mol | logS: -2.65369 | SlogP: 1.71542 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.241605 | Sterimol/B1: 2.13927 | Sterimol/B2: 3.56906 | Sterimol/B3: 6.44591 | |||
| Sterimol/B4: 8.39721 | Sterimol/L: 14.9897 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 570.137 | Positive charged surface: 405.696 | Negative charged surface: 164.441 | Volume: 328.875 | |||
| Hydrophobic surface: 480.974 | Hydrophilic surface: 89.163 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| 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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