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| SMILES: | O=C1N(C(Cc2ccccc2)C(=O)NC(C(O)=O)C)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C20H19N3O5/c1-12(19(26)27)21-17(24)16(11-13-7-3-2-4-8-13)23-18(25)14-9-5-6-10-15(14)22-20(23)28/h2-10,12,16H,11H2,1H3,(H,21,24)(H,22,28)(H,26,27)/t12-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=63.3681 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 381.388 g/mol | logS: -4.1569 | SlogP: 1.87487 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.131366 | Sterimol/B1: 2.48423 | Sterimol/B2: 3.56325 | Sterimol/B3: 5.37122 | |||
| Sterimol/B4: 7.97274 | Sterimol/L: 15.9956 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 611.542 | Positive charged surface: 344.807 | Negative charged surface: 266.735 | Volume: 343.375 | |||
| Hydrophobic surface: 406.402 | Hydrophilic surface: 205.14 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules
