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| SMILES: | o1c(ccc1C(OCC)=O)CNC(=O)C(NC(=O)C)Cc1c2c([nH]c1)cccc2 |
| InChI: | InChI=1/C21H23N3O5/c1-3-28-21(27)19-9-8-15(29-19)12-23-20(26)18(24-13(2)25)10-14-11-22-17-7-5-4-6-16(14)17/h4-9,11,18,22H,3,10,12H2,1-2H3,(H,23,26)(H,24,25)/t18-/m0/s1 |
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Potential Energy Epot(MMFF94)=84.6099 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 397.431 g/mol | logS: -4.44364 | SlogP: 2.56757 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0849657 | Sterimol/B1: 1.99911 | Sterimol/B2: 4.75361 | Sterimol/B3: 5.82017 | |||
| Sterimol/B4: 7.57351 | Sterimol/L: 20.0174 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 689.857 | Positive charged surface: 436.691 | Negative charged surface: 250.01 | Volume: 374.75 | |||
| Hydrophobic surface: 488.15 | Hydrophilic surface: 201.707 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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: no related molecules available.