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| SMILES: | O=C1N(C(C(=O)N2CCCC2C(O)=O)C)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C16H17N3O5/c1-9(13(20)18-8-4-7-12(18)15(22)23)19-14(21)10-5-2-3-6-11(10)17-16(19)24/h2-3,5-6,9,12H,4,7-8H2,1H3,(H,17,24)(H,22,23)/t9-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=63.3421 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 331.328 g/mol | logS: -2.77392 | SlogP: 1.1384 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.115464 | Sterimol/B1: 2.18508 | Sterimol/B2: 3.51249 | Sterimol/B3: 4.73575 | |||
| Sterimol/B4: 8.02415 | Sterimol/L: 15.5438 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 533.721 | Positive charged surface: 331.873 | Negative charged surface: 201.848 | Volume: 292 | |||
| Hydrophobic surface: 339.078 | Hydrophilic surface: 194.643 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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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Ions/Tautomers related molecules
