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| SMILES: | O=C(N1CC(CC)C(CC1)CC(=O)[O-])c1cccnc1 |
| InChI: | InChI=1/C15H20N2O3/c1-2-11-10-17(7-5-12(11)8-14(18)19)15(20)13-4-3-6-16-9-13/h3-4,6,9,11-12H,2,5,7-8,10H2,1H3,(H,18,19)/p-1/t11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=42.8438 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 275.328 g/mol | logS: -1.65079 | SlogP: 0.7099 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.129442 | Sterimol/B1: 2.16762 | Sterimol/B2: 3.47956 | Sterimol/B3: 3.78539 | |||
| Sterimol/B4: 6.94287 | Sterimol/L: 14.672 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 481.237 | Positive charged surface: 311.967 | Negative charged surface: 169.27 | Volume: 270.375 | |||
| Hydrophobic surface: 329.269 | Hydrophilic surface: 151.968 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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