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APOLLO-ZINC02564952

 MMsINC code: MMs00053998
Type: Neutral
Formula: C9H9F3O3
SMILES:   FC(F)(F)c1oc(cc1C(OCC)=O)C
InChI:   InChI=1/C9H9F3O3/c1-3-14-8(13)6-4-5(2)15-7(6)9(10,11)12/h4H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.2029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.162 g/mol  logS: -3.21533  SlogP: 3.09502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372567  Sterimol/B1: 2.51112  Sterimol/B2: 2.81335  Sterimol/B3: 3.25217
  Sterimol/B4: 5.77563  Sterimol/L: 12.505 
 
 Surface and Volume Properties
  Accessible surface: 409.365  Positive charged surface: 201.265  Negative charged surface: 208.1  Volume: 177.375
  Hydrophobic surface: 249.406  Hydrophilic surface: 159.959
 
 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.