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| SMILES: | O(C(=O)C1CCC[NH+](C1)CCC(=O)Nc1cc(ccc1)C)CC |
| InChI: | InChI=1/C18H26N2O3/c1-3-23-18(22)15-7-5-10-20(13-15)11-9-17(21)19-16-8-4-6-14(2)12-16/h4,6,8,12,15H,3,5,7,9-11,13H2,1-2H3,(H,19,21)/p+1/t15-/m1/s1 |
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Potential Energy Epot(MMFF94)=22.659 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.425 g/mol | logS: -2.86055 | SlogP: 1.18162 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0315864 | Sterimol/B1: 2.5133 | Sterimol/B2: 4.05221 | Sterimol/B3: 4.84318 | |||
| Sterimol/B4: 4.94574 | Sterimol/L: 21.4337 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.159 | Positive charged surface: 459.431 | Negative charged surface: 177.728 | Volume: 330.125 | |||
| Hydrophobic surface: 521.547 | Hydrophilic surface: 115.612 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 1 | |||
| 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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