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| SMILES: | o1cccc1C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)[O-] |
| InChI: | InChI=1/C16H24N2O5/c1-9(2)8-11(16(21)22)17-15(20)13(10(3)4)18-14(19)12-6-5-7-23-12/h5-7,9-11,13H,8H2,1-4H3,(H,17,20)(H,18,19)(H,21,22)/p-1/t11-,13+/m0/s1 |
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Potential Energy Epot(MMFF94)=43.5739 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.369 g/mol | logS: -4.00161 | SlogP: 0.3148 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.106895 | Sterimol/B1: 2.47612 | Sterimol/B2: 3.35123 | Sterimol/B3: 5.30051 | |||
| Sterimol/B4: 7.50665 | Sterimol/L: 16.5432 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 585.31 | Positive charged surface: 334.228 | Negative charged surface: 251.083 | Volume: 317 | |||
| Hydrophobic surface: 370.543 | Hydrophilic surface: 214.767 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | 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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