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ACROSORGANICS-ZINC00164626

 MMsINC code: MMs00006229
Type: Neutral
Formula: C7H3F3O2
SMILES:   Fc1cc(F)c(F)cc1C(O)=O
InChI:   InChI=1/C7H3F3O2/c8-4-2-6(10)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.093 g/mol  logS: -2.23922  SlogP: 1.8021  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.46247e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0982  Sterimol/B3: 2.85132
  Sterimol/B4: 5.13592  Sterimol/L: 10.1155 
 
 Surface and Volume Properties
  Accessible surface: 300.716  Positive charged surface: 126.747  Negative charged surface: 173.969  Volume: 126.375
  Hydrophobic surface: 208.715  Hydrophilic surface: 92.001
 
 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


MMs00006230
ACROSORGANICS-ZINC00164626