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OAKWOOD-ZINC02574174

 MMsINC code: MMs02546571
Type: Neutral
Formula: C9H6ClFO
SMILES:   ClC(=O)\C=C\c1cc(F)ccc1
InChI:   InChI=1/C9H6ClFO/c10-9(12)5-4-7-2-1-3-8(11)6-7/h1-6H/b5-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.597 g/mol  logS: -3.31183  SlogP: 2.8698  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.37998e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09865  Sterimol/B3: 2.86495
  Sterimol/B4: 5.12475  Sterimol/L: 12.2111 
 
 Surface and Volume Properties
  Accessible surface: 358.472  Positive charged surface: 118.556  Negative charged surface: 239.916  Volume: 159.875
  Hydrophobic surface: 241.308  Hydrophilic surface: 117.164
 
 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.