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CHEMBLOCK-ZINC04402232

 MMsINC code: MMs00550344
Type: Ionized
Formula: C9H11F5NO3-
SMILES:   FC(F)(C(=O)NC(CCCC)C(=O)[O-])C(F)(F)F
InChI:   InChI=1/C9H12F5NO3/c1-2-3-4-5(6(16)17)15-7(18)8(10,11)9(12,13)14/h5H,2-4H2,1H3,(H,15,18)(H,16,17)/p-1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.181 g/mol  logS: -3.36515  SlogP: 1.4487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10581  Sterimol/B1: 2.18538  Sterimol/B2: 3.05295  Sterimol/B3: 3.23332
  Sterimol/B4: 7.92583  Sterimol/L: 11.5455 
 
 Surface and Volume Properties
  Accessible surface: 441.216  Positive charged surface: 178.419  Negative charged surface: 262.796  Volume: 204.25
  Hydrophobic surface: 155.35  Hydrophilic surface: 285.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs00550343
CHEMBLOCK-ZINC04402232