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ACROSORGANICS-ZINC00120054

 MMsINC code: MMs00004226
Type: Neutral
Formula: C9H4F6O2
SMILES:   FC(F)(F)c1cc(cc(c1)C(F)(F)F)C(O)=O
InChI:   InChI=1/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.117 g/mol  logS: -3.46738  SlogP: 4.0454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547168  Sterimol/B1: 2.63747  Sterimol/B2: 2.63906  Sterimol/B3: 3.15602
  Sterimol/B4: 6.36277  Sterimol/L: 10.4787 
 
 Surface and Volume Properties
  Accessible surface: 379.384  Positive charged surface: 90.3028  Negative charged surface: 289.082  Volume: 170.25
  Hydrophobic surface: 75.5971  Hydrophilic surface: 303.7869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00004227
ACROSORGANICS-ZINC00120054