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PUBCHEM-ZINC05167742

 MMsINC code: MMs03219914
Type: Neutral
Formula: C6H8F4O2
SMILES:   FC(F)(C(C(O)=O)(C)C)C(F)F
InChI:   InChI=1/C6H8F4O2/c1-5(2,4(11)12)6(9,10)3(7)8/h3H,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.12 g/mol  logS: -1.10329  SlogP: 2.8374  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.407483  Sterimol/B1: 2.20691  Sterimol/B2: 2.69024  Sterimol/B3: 4.2572
  Sterimol/B4: 4.92404  Sterimol/L: 9.63446 
 
 Surface and Volume Properties
  Accessible surface: 312.314  Positive charged surface: 135.796  Negative charged surface: 176.517  Volume: 137.375
  Hydrophobic surface: 85.0455  Hydrophilic surface: 227.2685
 
 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


MMs03219915
PUBCHEM-ZINC05167742