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NCID-ZINC01641198

 MMsINC code: MMs02283204
Type: Neutral
Formula: C8H7ClO2
SMILES:   ClCOC(=O)c1ccccc1
InChI:   InChI=1/C8H7ClO2/c9-6-11-8(10)7-4-2-1-3-5-7/h1-5H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.595 g/mol  logS: -2.23739  SlogP: 2.0397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0264085  Sterimol/B1: 2.38003  Sterimol/B2: 3.51321  Sterimol/B3: 3.56145
  Sterimol/B4: 4.04398  Sterimol/L: 11.5803 
 
 Surface and Volume Properties
  Accessible surface: 352.998  Positive charged surface: 165.314  Negative charged surface: 187.683  Volume: 151.625
  Hydrophobic surface: 233.496  Hydrophilic surface: 119.502
 
 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.