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| SMILES: | O(C(=O)CNC(=O)C(NC(OCc1ccccc1)=O)Cc1[nH+]c[nH]c1)CC |
| InChI: | InChI=1/C18H22N4O5/c1-2-26-16(23)10-20-17(24)15(8-14-9-19-12-21-14)22-18(25)27-11-13-6-4-3-5-7-13/h3-7,9,12,15H,2,8,10-11H2,1H3,(H,19,21)(H,20,24)(H,22,25)/p+1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=27.1929 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.405 g/mol | logS: -3.0779 | SlogP: 0.61197 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0438622 | Sterimol/B1: 3.36771 | Sterimol/B2: 3.83261 | Sterimol/B3: 3.88925 | |||
| Sterimol/B4: 8.39346 | Sterimol/L: 20.5086 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 700.045 | Positive charged surface: 504.33 | Negative charged surface: 195.715 | Volume: 356 | |||
| Hydrophobic surface: 447.839 | Hydrophilic surface: 252.206 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| 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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