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ALFAAESAR-ZINC02574948

 MMsINC code: MMs00024019
Type: Neutral
Formula: C8H6F2O
SMILES:   Fc1c(C=O)c(F)ccc1C
InChI:   InChI=1/C8H6F2O/c1-5-2-3-7(9)6(4-11)8(5)10/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.6157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.131 g/mol  logS: -2.14142  SlogP: 2.08572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0222012  Sterimol/B1: 2.10335  Sterimol/B2: 2.51222  Sterimol/B3: 3.0839
  Sterimol/B4: 5.10077  Sterimol/L: 9.98916 
 
 Surface and Volume Properties
  Accessible surface: 311.154  Positive charged surface: 167.082  Negative charged surface: 144.072  Volume: 135
  Hydrophobic surface: 252.431  Hydrophilic surface: 58.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.