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| SMILES: | O(CCC)c1ccccc1OCC(=O)NC1CCCc2c1cccc2 |
| InChI: | InChI=1/C21H25NO3/c1-2-14-24-19-12-5-6-13-20(19)25-15-21(23)22-18-11-7-9-16-8-3-4-10-17(16)18/h3-6,8,10,12-13,18H,2,7,9,11,14-15H2,1H3,(H,22,23)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=92.2752 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 339.435 g/mol | logS: -4.85595 | SlogP: 4.14347 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0787048 | Sterimol/B1: 2.51179 | Sterimol/B2: 3.10208 | Sterimol/B3: 5.47709 | |||
| Sterimol/B4: 9.08526 | Sterimol/L: 17.0391 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.368 | Positive charged surface: 436.388 | Negative charged surface: 213.98 | Volume: 342.875 | |||
| Hydrophobic surface: 577.067 | Hydrophilic surface: 73.301 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | 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.