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| SMILES: | O1CCCC1Cn1c2c(nc1CNC(=O)C(C)C)cc(cc2)C(O)=O |
| InChI: | InChI=1/C18H23N3O4/c1-11(2)17(22)19-9-16-20-14-8-12(18(23)24)5-6-15(14)21(16)10-13-4-3-7-25-13/h5-6,8,11,13H,3-4,7,9-10H2,1-2H3,(H,19,22)(H,23,24)/t13-/m1/s1 |
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Potential Energy Epot(MMFF94)=39.3574 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 345.399 g/mol | logS: -2.75186 | SlogP: 2.7185 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.07857 | Sterimol/B1: 2.80543 | Sterimol/B2: 3.09871 | Sterimol/B3: 3.78964 | |||
| Sterimol/B4: 10.359 | Sterimol/L: 16.6873 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 621.682 | Positive charged surface: 427.043 | Negative charged surface: 194.639 | Volume: 331.125 | |||
| Hydrophobic surface: 417.309 | Hydrophilic surface: 204.373 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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
