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| SMILES: | Oc1ccccc1\C=N\c1cc(ccc1)C(O)C(NC(=O)Cc1ccccc1)C(=O)[O-] |
| InChI: | InChI=1/C24H22N2O5/c27-20-12-5-4-9-18(20)15-25-19-11-6-10-17(14-19)23(29)22(24(30)31)26-21(28)13-16-7-2-1-3-8-16/h1-12,14-15,22-23,27,29H,13H2,(H,26,28)(H,30,31)/p-1/b25-15+/t22-,23+/m1/s1 |
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Potential Energy Epot(MMFF94)=78.2777 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 417.441 g/mol | logS: -4.97692 | SlogP: 1.74907 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.108112 | Sterimol/B1: 2.49148 | Sterimol/B2: 4.77615 | Sterimol/B3: 5.5984 | |||
| Sterimol/B4: 10.356 | Sterimol/L: 17.9838 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.72 | Positive charged surface: 384.6 | Negative charged surface: 317.12 | Volume: 398.125 | |||
| Hydrophobic surface: 525.701 | Hydrophilic surface: 176.019 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| 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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