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APOLLO-ZINC04265145

 MMsINC code: MMs00057183
Type: Neutral
Formula: C9H6F4O2
SMILES:   Fc1cc(C(F)(F)F)c(cc1)CC(O)=O
InChI:   InChI=1/C9H6F4O2/c10-6-2-1-5(3-8(14)15)7(4-6)9(11,12)13/h1-2,4H,3H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.9955 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: 0.135038  Sterimol/B1: 2.5273  Sterimol/B2: 3.03366  Sterimol/B3: 3.29184
  Sterimol/B4: 6.15788  Sterimol/L: 10.9096 
 
 Surface and Volume Properties
  Accessible surface: 352.886  Positive charged surface: 141.108  Negative charged surface: 211.778  Volume: 162.625
  Hydrophobic surface: 184.371  Hydrophilic surface: 168.515
 
 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


MMs00057184
APOLLO-ZINC04265145