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| SMILES: | O(CC(C)C)c1ccc(cc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)NCCCO |
| InChI: | InChI=1/C24H30N2O5/c1-17(2)16-31-21-11-7-19(8-12-21)23(28)26-22(24(29)25-13-4-14-27)15-18-5-9-20(30-3)10-6-18/h5-12,15,17,27H,4,13-14,16H2,1-3H3,(H,25,29)(H,26,28)/b22-15+ |
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Potential Energy Epot(MMFF94)=121.885 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.513 g/mol | logS: -4.87359 | SlogP: 2.9995 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0305996 | Sterimol/B1: 3.53409 | Sterimol/B2: 3.61663 | Sterimol/B3: 3.82908 | |||
| Sterimol/B4: 8.39805 | Sterimol/L: 22.4064 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 772.777 | Positive charged surface: 539.82 | Negative charged surface: 232.956 | Volume: 420.875 | |||
| Hydrophobic surface: 606.041 | Hydrophilic surface: 166.736 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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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Ions/Tautomers related molecules: no related molecules available.