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PUBCHEM-ZINC00165120

 MMsINC code: MMs02636073
Type: Neutral
Formula: C9H6ClFO
SMILES:   Cl\C(=C\C=O)\c1ccc(F)cc1
InChI:   InChI=1/C9H6ClFO/c10-9(5-6-12)7-1-3-8(11)4-2-7/h1-6H/b9-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.597 g/mol  logS: -3.02262  SlogP: 2.6043  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.28592e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09853  Sterimol/B3: 2.97201
  Sterimol/B4: 5.16231  Sterimol/L: 11.8102 
 
 Surface and Volume Properties
  Accessible surface: 346.66  Positive charged surface: 138.011  Negative charged surface: 208.649  Volume: 158.25
  Hydrophobic surface: 279.617  Hydrophilic surface: 67.043
 
 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.