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| SMILES: | O=C1N(C(C(=O)NCC2CCC(CC2)C(=O)[O-])C)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C19H23N3O5/c1-11(16(23)20-10-12-6-8-13(9-7-12)18(25)26)22-17(24)14-4-2-3-5-15(14)21-19(22)27/h2-5,11-13H,6-10H2,1H3,(H,20,23)(H,21,27)(H,25,26)/p-1/t11-,12-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=23.497 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.401 g/mol | logS: -3.37671 | SlogP: 0.7353 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0650507 | Sterimol/B1: 2.17025 | Sterimol/B2: 2.59842 | Sterimol/B3: 5.49276 | |||
| Sterimol/B4: 6.58551 | Sterimol/L: 18.506 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 620.468 | Positive charged surface: 378.861 | Negative charged surface: 241.607 | Volume: 341.25 | |||
| Hydrophobic surface: 412.6 | Hydrophilic surface: 207.868 | |||||
| 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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