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PUBCHEM-ZINC02160085

 MMsINC code: MMs02877799
Type: Neutral
Formula: C9H7F5O
SMILES:   Fc1c(CC(O)C)c(F)c(F)c(F)c1F
InChI:   InChI=1/C9H7F5O/c1-3(15)2-4-5(10)7(12)9(14)8(13)6(4)11/h3,15H,2H2,1H3/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.144 g/mol  logS: -3.01948  SlogP: 2.30537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782773  Sterimol/B1: 2.73999  Sterimol/B2: 3.07286  Sterimol/B3: 3.68516
  Sterimol/B4: 4.14232  Sterimol/L: 11.358 
 
 Surface and Volume Properties
  Accessible surface: 362.489  Positive charged surface: 164.777  Negative charged surface: 197.712  Volume: 165.625
  Hydrophobic surface: 304.496  Hydrophilic surface: 57.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.