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PUBCHEM-ZINC06032011

MMsINC code: MMs03504689

Type: Neutral
Formula: C9H9F3O
SMILES:   FC(F)(F)C(O)(C)c1ccccc1
InChI:   InChI=1/C9H9F3O/c1-8(13,9(10,11)12)7-5-3-2-4-6-7/h2-6,13H,1H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.1463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.164 g/mol  logS: -2.5661  SlogP: 3.1878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173251  Sterimol/B1: 2.46884  Sterimol/B2: 2.65526  Sterimol/B3: 4.29394
  Sterimol/B4: 4.72747  Sterimol/L: 10.2775 
 
 Surface and Volume Properties
  Accessible surface: 338.774  Positive charged surface: 145.796  Negative charged surface: 192.978  Volume: 159.5
  Hydrophobic surface: 202.99  Hydrophilic surface: 135.784
 
 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.