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| SMILES: | O(CC(=O)Nc1ccc(cc1)C(OCC)=O)c1ccccc1C[NH2+]C1CCCC1 |
| InChI: | InChI=1/C23H28N2O4/c1-2-28-23(27)17-11-13-20(14-12-17)25-22(26)16-29-21-10-6-3-7-18(21)15-24-19-8-4-5-9-19/h3,6-7,10-14,19,24H,2,4-5,8-9,15-16H2,1H3,(H,25,26)/p+1 |
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Potential Energy Epot(MMFF94)=57.4849 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.495 g/mol | logS: -4.81266 | SlogP: 3.1532 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0528415 | Sterimol/B1: 3.44337 | Sterimol/B2: 4.20815 | Sterimol/B3: 5.33802 | |||
| Sterimol/B4: 7.49823 | Sterimol/L: 19.6332 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 709.818 | Positive charged surface: 493.69 | Negative charged surface: 216.128 | Volume: 399.625 | |||
| Hydrophobic surface: 608.323 | Hydrophilic surface: 101.495 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 0 | ||||||
| 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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