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ACROSORGANICS-ZINC01675813

 MMsINC code: MMs00010637
Type: Neutral
Formula: C9H9F3O
SMILES:   FC(F)(F)c1cc(ccc1)CCO
InChI:   InChI=1/C9H9F3O/c10-9(11,12)8-3-1-2-7(6-8)4-5-13/h1-3,6,13H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.164 g/mol  logS: -2.27392  SlogP: 2.55167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880255  Sterimol/B1: 2.52079  Sterimol/B2: 2.77616  Sterimol/B3: 3.03504
  Sterimol/B4: 5.89571  Sterimol/L: 11.4769 
 
 Surface and Volume Properties
  Accessible surface: 362.566  Positive charged surface: 171.998  Negative charged surface: 190.568  Volume: 161.75
  Hydrophobic surface: 206.585  Hydrophilic surface: 155.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.