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ACROSORGANICS-ZINC01845857

 MMsINC code: MMs00012026
Type: Neutral
Formula: C8H3F5O2
SMILES:   Fc1c(CC(O)=O)c(F)c(F)c(F)c1F
InChI:   InChI=1/C8H3F5O2/c9-4-2(1-3(14)15)5(10)7(12)8(13)6(4)11/h1H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.1 g/mol  logS: -2.89065  SlogP: 2.00917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106121  Sterimol/B1: 2.07425  Sterimol/B2: 3.86341  Sterimol/B3: 3.86887
  Sterimol/B4: 4.08269  Sterimol/L: 10.928 
 
 Surface and Volume Properties
  Accessible surface: 345.879  Positive charged surface: 139.441  Negative charged surface: 206.438  Volume: 149.375
  Hydrophobic surface: 254.776  Hydrophilic surface: 91.103
 
 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


MMs00012027
ACROSORGANICS-ZINC01845857