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| SMILES: | O1CCCC(=O)NC(CC(=O)N)C(=O)NC(Cc2ccc1cc2)C(O)C[NH2+]CCC(C)C |
| InChI: | InChI=1/C23H36N4O5/c1-15(2)9-10-25-14-20(28)18-12-16-5-7-17(8-6-16)32-11-3-4-22(30)26-19(13-21(24)29)23(31)27-18/h5-8,15,18-20,25,28H,3-4,9-14H2,1-2H3,(H2,24,29)(H,26,30)(H,27,31)/p+1/t18-,19+,20-/m0/s1 |
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Potential Energy Epot(MMFF94)=57.319 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 449.572 g/mol | logS: -3.30787 | SlogP: -0.78293 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0696667 | Sterimol/B1: 2.15133 | Sterimol/B2: 5.16551 | Sterimol/B3: 5.72653 | |||
| Sterimol/B4: 5.89996 | Sterimol/L: 18.9387 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 703.927 | Positive charged surface: 503.079 | Negative charged surface: 200.848 | Volume: 447.625 | |||
| Hydrophobic surface: 478.812 | Hydrophilic surface: 225.115 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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: 0 | ||||
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