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| SMILES: | Oc1c(C)c(O)cc(C)c1\C=N/NC(=O)C1C(CNC1=O)c1ccccc1 |
| InChI: | InChI=1/C20H21N3O4/c1-11-8-16(24)12(2)18(25)14(11)10-22-23-20(27)17-15(9-21-19(17)26)13-6-4-3-5-7-13/h3-8,10,15,17,24-25H,9H2,1-2H3,(H,21,26)(H,23,27)/b22-10-/t15-,17-/m1/s1 |
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Potential Energy Epot(MMFF94)=106.43 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.405 g/mol | logS: -3.46256 | SlogP: 1.69454 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.152656 | Sterimol/B1: 2.13551 | Sterimol/B2: 3.80154 | Sterimol/B3: 5.0523 | |||
| Sterimol/B4: 7.50194 | Sterimol/L: 14.7083 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 618.909 | Positive charged surface: 391.487 | Negative charged surface: 227.422 | Volume: 343.625 | |||
| Hydrophobic surface: 432.922 | Hydrophilic surface: 185.987 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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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