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ALFAAESAR-ZINC00156289

 MMsINC code: MMs00020092
Type: Neutral
Formula: C8H4F4O
SMILES:   Fc1cc(cc(c1)C(F)(F)F)C=O
InChI:   InChI=1/C8H4F4O/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.111 g/mol  logS: -2.74252  SlogP: 2.9685  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0363149  Sterimol/B1: 2.15625  Sterimol/B2: 2.81422  Sterimol/B3: 2.84329
  Sterimol/B4: 5.60354  Sterimol/L: 10.2029 
 
 Surface and Volume Properties
  Accessible surface: 327.393  Positive charged surface: 110.823  Negative charged surface: 216.57  Volume: 141
  Hydrophobic surface: 161.892  Hydrophilic surface: 165.501
 
 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.