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NCID-ZINC01675533

 MMsINC code: MMs02310879
Type: Neutral
Formula: C6H7F5O
SMILES:   FC(F)(C(=O)CCC)C(F)(F)F
InChI:   InChI=1/C6H7F5O/c1-2-3-4(12)5(7,8)6(9,10)11/h2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.111 g/mol  logS: -2.43257  SlogP: 3.393  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120737  Sterimol/B1: 2.82868  Sterimol/B2: 3.19188  Sterimol/B3: 3.23491
  Sterimol/B4: 4.17128  Sterimol/L: 10.6134 
 
 Surface and Volume Properties
  Accessible surface: 323.951  Positive charged surface: 119.306  Negative charged surface: 204.644  Volume: 134.125
  Hydrophobic surface: 115.52  Hydrophilic surface: 208.431
 
 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.