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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)=129.301 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: 0.0666644 | Sterimol/B1: 2.29659 | Sterimol/B2: 5.4747 | Sterimol/B3: 5.84336 | |||
| Sterimol/B4: 10.5423 | Sterimol/L: 16.9794 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 768.803 | Positive charged surface: 529.715 | Negative charged surface: 239.088 | Volume: 424.75 | |||
| Hydrophobic surface: 601.562 | Hydrophilic surface: 167.241 | |||||
| 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.