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| SMILES: | O1C2C(OCC2OCC(=O)N)C([NH2+]CCCc2ccccc2)C1 |
| InChI: | InChI=1/C17H24N2O4/c18-15(20)11-21-14-10-23-16-13(9-22-17(14)16)19-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-14,16-17,19H,4,7-11H2,(H2,18,20)/p+1/t13-,14+,16+,17+/m0/s1 |
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Potential Energy Epot(MMFF94)=92.8322 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.397 g/mol | logS: -2.36839 | SlogP: -0.78073 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0369812 | Sterimol/B1: 3.0227 | Sterimol/B2: 3.73252 | Sterimol/B3: 3.99256 | |||
| Sterimol/B4: 4.03479 | Sterimol/L: 20.9677 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 609.349 | Positive charged surface: 447.808 | Negative charged surface: 161.541 | Volume: 319.125 | |||
| Hydrophobic surface: 445.487 | Hydrophilic surface: 163.862 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 4 | ||||||
| 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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