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| SMILES: | O(C)c1ccc(cc1)C([NH+]1CCCC1C(O)=O)c1cccnc1 |
| InChI: | InChI=1/C18H20N2O3/c1-23-15-8-6-13(7-9-15)17(14-4-2-10-19-12-14)20-11-3-5-16(20)18(21)22/h2,4,6-10,12,16-17H,3,5,11H2,1H3,(H,21,22)/p+1/t16-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=62.5673 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 313.377 g/mol | logS: -2.3403 | SlogP: 1.407 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.185977 | Sterimol/B1: 3.30573 | Sterimol/B2: 4.59594 | Sterimol/B3: 5.95202 | |||
| Sterimol/B4: 6.51918 | Sterimol/L: 14.1365 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 550.342 | Positive charged surface: 397.101 | Negative charged surface: 153.241 | Volume: 313.25 | |||
| Hydrophobic surface: 441.235 | Hydrophilic surface: 109.107 | |||||
| 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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