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| SMILES: | O=C1N(CCCC(=O)NC(CC(C)C)C(O)=O)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C18H23N3O5/c1-11(2)10-14(17(24)25)19-15(22)8-5-9-21-16(23)12-6-3-4-7-13(12)20-18(21)26/h3-4,6-7,11,14H,5,8-10H2,1-2H3,(H,19,22)(H,20,26)(H,24,25)/t14-/m1/s1 |
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Potential Energy Epot(MMFF94)=29.0253 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.398 g/mol | logS: -3.64343 | SlogP: 2.07 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0553326 | Sterimol/B1: 2.54819 | Sterimol/B2: 2.6634 | Sterimol/B3: 4.83391 | |||
| Sterimol/B4: 6.85771 | Sterimol/L: 18.7801 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 636.883 | Positive charged surface: 400.799 | Negative charged surface: 236.084 | Volume: 334.75 | |||
| Hydrophobic surface: 383.01 | Hydrophilic surface: 253.873 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | 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
