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APOLLO-ZINC02560197

 MMsINC code: MMs00053815
Type: Neutral
Formula: C9H6F4O2
SMILES:   Fc1cc(ccc1C(F)(F)F)CC(O)=O
InChI:   InChI=1/C9H6F4O2/c10-7-3-5(4-8(14)15)1-2-6(7)9(11,12)13/h1-3H,4H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.1313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.137 g/mol  logS: -2.76728  SlogP: 2.78307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0898819  Sterimol/B1: 2.43133  Sterimol/B2: 2.47345  Sterimol/B3: 3.68468
  Sterimol/B4: 5.05055  Sterimol/L: 11.7293 
 
 Surface and Volume Properties
  Accessible surface: 367.751  Positive charged surface: 149.927  Negative charged surface: 217.824  Volume: 164.875
  Hydrophobic surface: 172.245  Hydrophilic surface: 195.506
 
 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


MMs00053816
APOLLO-ZINC02560197