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ACROSORGANICS-ZINC04243653

 MMsINC code: MMs00016814
Type: Tautomer
Formula: C8H5F3O3
SMILES:   FC(F)(F)C(=O)CC(=O)c1occc1
InChI:   InChI=1/C8H5F3O3/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.119 g/mol  logS: -2.73762  SlogP: 2.4037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0269044  Sterimol/B1: 2.63712  Sterimol/B2: 2.63902  Sterimol/B3: 3.53065
  Sterimol/B4: 3.64999  Sterimol/L: 12.0771 
 
 Surface and Volume Properties
  Accessible surface: 358.681  Positive charged surface: 124.122  Negative charged surface: 234.56  Volume: 153.125
  Hydrophobic surface: 180.492  Hydrophilic surface: 178.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00016813
ACROSORGANICS-ZINC04243653