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| SMILES: | O1CCCC1CNC(=O)/C(/NC(=O)c1ccccc1)=C\c1ccc(OC)cc1 |
| InChI: | InChI=1/C22H24N2O4/c1-27-18-11-9-16(10-12-18)14-20(22(26)23-15-19-8-5-13-28-19)24-21(25)17-6-3-2-4-7-17/h2-4,6-7,9-12,14,19H,5,8,13,15H2,1H3,(H,23,26)(H,24,25)/b20-14+/t19-/m1/s1 |
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Potential Energy Epot(MMFF94)=125.041 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.444 g/mol | logS: -4.78825 | SlogP: 2.7613 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0755483 | Sterimol/B1: 2.54119 | Sterimol/B2: 3.54923 | Sterimol/B3: 4.12155 | |||
| Sterimol/B4: 10.1029 | Sterimol/L: 18.6874 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 674.982 | Positive charged surface: 460.157 | Negative charged surface: 214.826 | Volume: 369.625 | |||
| Hydrophobic surface: 600.625 | Hydrophilic surface: 74.357 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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Ions/Tautomers related molecules: no related molecules available.