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ALFAAESAR-ZINC00166795

 MMsINC code: MMs00020607
Type: Neutral
Formula: C8H6F2O2
SMILES:   Fc1cc(ccc1F)C(OC)=O
InChI:   InChI=1/C8H6F2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.7596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.13 g/mol  logS: -2.35657  SlogP: 1.7514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129666  Sterimol/B1: 2.37462  Sterimol/B2: 2.37549  Sterimol/B3: 3.83303
  Sterimol/B4: 4.03698  Sterimol/L: 11.3582 
 
 Surface and Volume Properties
  Accessible surface: 335.466  Positive charged surface: 187.275  Negative charged surface: 148.191  Volume: 144
  Hydrophobic surface: 295.062  Hydrophilic surface: 40.404
 
 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.