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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)=95.7584 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: 0.0754731 | Sterimol/B1: 2.67885 | Sterimol/B2: 3.85099 | Sterimol/B3: 4.10754 | |||
| Sterimol/B4: 9.24583 | Sterimol/L: 18.5798 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 701.02 | Positive charged surface: 390.065 | Negative charged surface: 310.955 | Volume: 395.875 | |||
| Hydrophobic surface: 493.961 | Hydrophilic surface: 207.059 | |||||
| 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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