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| SMILES: | O=C1N(C(CCCC)C(=O)NCCCC(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C18H23N3O5/c1-2-3-9-14(16(24)19-11-6-10-15(22)23)21-17(25)12-7-4-5-8-13(12)20-18(21)26/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H,19,24)(H,20,26)(H,22,23)/p-1/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=10.0157 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 360.39 g/mol | logS: -3.90388 | SlogP: 0.8794 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.085439 | Sterimol/B1: 2.51057 | Sterimol/B2: 3.60255 | Sterimol/B3: 4.55846 | |||
| Sterimol/B4: 9.89585 | Sterimol/L: 18.4009 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.402 | Positive charged surface: 394.217 | Negative charged surface: 248.185 | Volume: 338.125 | |||
| Hydrophobic surface: 406.66 | Hydrophilic surface: 235.742 | |||||
| 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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