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| SMILES: | O1c2c(ccc(NC(=O)C(NC(=O)C([NH3+])CCCC[NH3+])C)c2)C(=CC1=O)C |
| InChI: | InChI=1/C19H26N4O4/c1-11-9-17(24)27-16-10-13(6-7-14(11)16)23-18(25)12(2)22-19(26)15(21)5-3-4-8-20/h6-7,9-10,12,15H,3-5,8,20-21H2,1-2H3,(H,22,26)(H,23,25)/p+2/t12-,15+/m1/s1 |
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Potential Energy Epot(MMFF94)=77.7615 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 376.457 g/mol | logS: -3.74252 | SlogP: -0.5252 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.040031 | Sterimol/B1: 3.71381 | Sterimol/B2: 4.09896 | Sterimol/B3: 5.39373 | |||
| Sterimol/B4: 5.67006 | Sterimol/L: 21.0477 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.149 | Positive charged surface: 499.92 | Negative charged surface: 201.228 | Volume: 369.25 | |||
| Hydrophobic surface: 405.203 | Hydrophilic surface: 295.946 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| 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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