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| SMILES: | O(C)c1cc(ccc1)C([NH+]1CCCCC1C(O)=O)c1ncccc1C |
| InChI: | InChI=1/C20H24N2O3/c1-14-7-6-11-21-18(14)19(15-8-5-9-16(13-15)25-2)22-12-4-3-10-17(22)20(23)24/h5-9,11,13,17,19H,3-4,10,12H2,1-2H3,(H,23,24)/p+1/t17-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=68.7083 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.431 g/mol | logS: -2.85546 | SlogP: 2.10552 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.291784 | Sterimol/B1: 3.19172 | Sterimol/B2: 4.01376 | Sterimol/B3: 5.55792 | |||
| Sterimol/B4: 9.22182 | Sterimol/L: 13.2253 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 583.708 | Positive charged surface: 426.143 | Negative charged surface: 157.565 | Volume: 343.75 | |||
| Hydrophobic surface: 498.015 | Hydrophilic surface: 85.693 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| 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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