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| SMILES: | O(CC)c1cc(ccc1O)C1[NH+](CCC2(O)C1CCCC2)CCC(=O)N |
| InChI: | InChI=1/C20H30N2O4/c1-2-26-17-13-14(6-7-16(17)23)19-15-5-3-4-9-20(15,25)10-12-22(19)11-8-18(21)24/h6-7,13,15,19,23,25H,2-5,8-12H2,1H3,(H2,21,24)/p+1/t15-,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=45.3126 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 363.478 g/mol | logS: -2.90183 | SlogP: 1.0128 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.213373 | Sterimol/B1: 2.64771 | Sterimol/B2: 5.50098 | Sterimol/B3: 6.48964 | |||
| Sterimol/B4: 8.9715 | Sterimol/L: 13.9381 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 630.439 | Positive charged surface: 490.569 | Negative charged surface: 139.87 | Volume: 363.25 | |||
| Hydrophobic surface: 422.017 | Hydrophilic surface: 208.422 | |||||
| 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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