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ACROSORGANICS-ZINC02504353

 MMsINC code: MMs00013637
Type: Neutral
Formula: C8H5F3O2
SMILES:   FC(F)(F)c1cc(ccc1)C(O)=O
InChI:   InChI=1/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.12 g/mol  logS: -2.41083  SlogP: 2.7151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281994  Sterimol/B1: 2.15456  Sterimol/B2: 2.56472  Sterimol/B3: 2.81623
  Sterimol/B4: 5.75971  Sterimol/L: 10.746 
 
 Surface and Volume Properties
  Accessible surface: 333.212  Positive charged surface: 120.239  Negative charged surface: 212.972  Volume: 143.875
  Hydrophobic surface: 134.845  Hydrophilic surface: 198.367
 
 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


MMs00013638
ACROSORGANICS-ZINC02504353