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OAKWOOD-ZINC02574153

 MMsINC code: MMs02546553
Type: Neutral
Formula: C8H5ClF2O
SMILES:   ClC(=O)Cc1c(F)cccc1F
InChI:   InChI=1/C8H5ClF2O/c9-8(12)4-5-6(10)2-1-3-7(5)11/h1-3H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.576 g/mol  logS: -3.16246  SlogP: 2.53817  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103989  Sterimol/B1: 2.80719  Sterimol/B2: 3.34683  Sterimol/B3: 3.86421
  Sterimol/B4: 3.86476  Sterimol/L: 11.28 
 
 Surface and Volume Properties
  Accessible surface: 340.956  Positive charged surface: 121.401  Negative charged surface: 219.555  Volume: 148.875
  Hydrophobic surface: 231.699  Hydrophilic surface: 109.257
 
 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.