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| SMILES: | O(Cc1ccccc1)C(=O)NC(C(=O)NC(CCCC)C(=O)[O-])C |
| InChI: | InChI=1/C17H24N2O5/c1-3-4-10-14(16(21)22)19-15(20)12(2)18-17(23)24-11-13-8-6-5-7-9-13/h5-9,12,14H,3-4,10-11H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)/p-1/t12-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=28.9402 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 335.38 g/mol | logS: -3.92332 | SlogP: 0.9926 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0543341 | Sterimol/B1: 2.40502 | Sterimol/B2: 3.44595 | Sterimol/B3: 3.89708 | |||
| Sterimol/B4: 9.49191 | Sterimol/L: 17.2292 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 646.492 | Positive charged surface: 397.445 | Negative charged surface: 249.047 | Volume: 330.875 | |||
| Hydrophobic surface: 438.063 | Hydrophilic surface: 208.429 | |||||
| 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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