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| SMILES: | O(C)c1cc(OC)ccc1C([NH+]1CCCC1C(O)=O)c1ncccc1C |
| InChI: | InChI=1/C20H24N2O4/c1-13-6-4-10-21-18(13)19(22-11-5-7-16(22)20(23)24)15-9-8-14(25-2)12-17(15)26-3/h4,6,8-10,12,16,19H,5,7,11H2,1-3H3,(H,23,24)/p+1/t16-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=89.8996 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.43 g/mol | logS: -2.70407 | SlogP: 1.72402 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.31259 | Sterimol/B1: 2.49729 | Sterimol/B2: 5.02227 | Sterimol/B3: 6.90298 | |||
| Sterimol/B4: 7.61759 | Sterimol/L: 14.7681 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 598.28 | Positive charged surface: 457.356 | Negative charged surface: 140.924 | Volume: 354.75 | |||
| Hydrophobic surface: 514.842 | Hydrophilic surface: 83.438 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 5 | 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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