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| SMILES: | O=C1N(C(Cc2ccccc2)C(=O)NC(C(O)C)C(O)=O)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C21H21N3O6/c1-12(25)17(20(28)29)23-18(26)16(11-13-7-3-2-4-8-13)24-19(27)14-9-5-6-10-15(14)22-21(24)30/h2-10,12,16-17,25H,11H2,1H3,(H,22,30)(H,23,26)(H,28,29)/t12-,16+,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.1291 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 411.414 g/mol | logS: -3.95436 | SlogP: 1.23577 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.139956 | Sterimol/B1: 2.5051 | Sterimol/B2: 3.76829 | Sterimol/B3: 5.78756 | |||
| Sterimol/B4: 8.23772 | Sterimol/L: 15.587 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.249 | Positive charged surface: 364.557 | Negative charged surface: 265.692 | Volume: 370 | |||
| Hydrophobic surface: 407.04 | Hydrophilic surface: 223.209 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 0 | Basic groups: 0 | |||
| 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: 1 | ||||
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