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| SMILES: | o1cccc1C(=O)NC1C=C(CC(O)C1O)C(=O)N1Cc2c(CC1C(=O)N)cccc2 |
| InChI: | InChI=1/C22H23N3O6/c23-20(28)16-9-12-4-1-2-5-13(12)11-25(16)22(30)14-8-15(19(27)17(26)10-14)24-21(29)18-6-3-7-31-18/h1-8,15-17,19,26-27H,9-11H2,(H2,23,28)(H,24,29)/t15-,16+,17-,19-/m1/s1 |
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Potential Energy Epot(MMFF94)=118.573 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 425.441 g/mol | logS: -3.72058 | SlogP: 0.13507 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.1423 | Sterimol/B1: 2.5251 | Sterimol/B2: 3.56292 | Sterimol/B3: 4.214 | |||
| Sterimol/B4: 10.5886 | Sterimol/L: 13.8296 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 637.311 | Positive charged surface: 378.048 | Negative charged surface: 259.263 | Volume: 378.375 | |||
| Hydrophobic surface: 397.931 | Hydrophilic surface: 239.38 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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.