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APOLLO-ZINC04265149

 MMsINC code: MMs00057185
Type: Neutral
Formula: C9H6F4O2
SMILES:   Fc1ccc(cc1C(F)(F)F)CC(O)=O
InChI:   InChI=1/C9H6F4O2/c10-7-2-1-5(4-8(14)15)3-6(7)9(11,12)13/h1-3H,4H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.137 g/mol  logS: -2.76728  SlogP: 2.78307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101506  Sterimol/B1: 2.71542  Sterimol/B2: 2.89069  Sterimol/B3: 3.4895
  Sterimol/B4: 5.72652  Sterimol/L: 11.1083 
 
 Surface and Volume Properties
  Accessible surface: 369.004  Positive charged surface: 151.191  Negative charged surface: 217.814  Volume: 164.125
  Hydrophobic surface: 173.128  Hydrophilic surface: 195.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00057186
APOLLO-ZINC04265149