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| SMILES: | O=C1N(CCCCCC(=O)NC(C(=O)[O-])c2ccccc2)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C22H23N3O5/c26-18(24-19(21(28)29)15-9-3-1-4-10-15)13-5-2-8-14-25-20(27)16-11-6-7-12-17(16)23-22(25)30/h1,3-4,6-7,9-12,19H,2,5,8,13-14H2,(H,23,30)(H,24,26)(H,28,29)/p-1/t19-/m0/s1 |
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Potential Energy Epot(MMFF94)=41.0163 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 408.434 g/mol | logS: -4.5159 | SlogP: 1.9376 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0475393 | Sterimol/B1: 2.49081 | Sterimol/B2: 3.89882 | Sterimol/B3: 4.05062 | |||
| Sterimol/B4: 7.36256 | Sterimol/L: 20.5422 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.845 | Positive charged surface: 410.341 | Negative charged surface: 299.505 | Volume: 383.75 | |||
| Hydrophobic surface: 498.185 | Hydrophilic surface: 211.66 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| 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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