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| SMILES: | O(C)c1cc(ccc1O)C1[NH+](CCC2(O)C1CCCC2)CCC(=O)N |
| InChI: | InChI=1/C19H28N2O4/c1-25-16-12-13(5-6-15(16)22)18-14-4-2-3-8-19(14,24)9-11-21(18)10-7-17(20)23/h5-6,12,14,18,22,24H,2-4,7-11H2,1H3,(H2,20,23)/p+1/t14-,18-,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=45.1041 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.451 g/mol | logS: -2.57462 | SlogP: 0.6227 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.245359 | Sterimol/B1: 2.13537 | Sterimol/B2: 2.33816 | Sterimol/B3: 6.67158 | |||
| Sterimol/B4: 10.0552 | Sterimol/L: 12.7238 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 595.834 | Positive charged surface: 462.777 | Negative charged surface: 133.057 | Volume: 343.5 | |||
| Hydrophobic surface: 393.554 | Hydrophilic surface: 202.28 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| 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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