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| SMILES: | O=C1N(CCCC(=O)NC(CC(C)C)C(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C18H23N3O5/c1-11(2)10-14(17(24)25)19-15(22)8-5-9-21-16(23)12-6-3-4-7-13(12)20-18(21)26/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,19,22)(H,20,26)(H,24,25)/p-1/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=20.422 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.39 g/mol | logS: -3.90388 | SlogP: 0.7353 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0521146 | Sterimol/B1: 2.09496 | Sterimol/B2: 3.16466 | Sterimol/B3: 5.16904 | |||
| Sterimol/B4: 6.79988 | Sterimol/L: 18.0133 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 632.021 | Positive charged surface: 382.039 | Negative charged surface: 249.982 | Volume: 337.5 | |||
| Hydrophobic surface: 388.968 | Hydrophilic surface: 243.053 | |||||
| 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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