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ENAMINE-ZINC01579864

 MMsINC code: MMs01242800
Type: Neutral
Formula: C8H7ClO2
SMILES:   ClCc1cc(C=O)c(O)cc1
InChI:   InChI=1/C8H7ClO2/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,5,11H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.595 g/mol  logS: -1.76788  SlogP: 2.2099  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0458706  Sterimol/B1: 2.24328  Sterimol/B2: 2.92296  Sterimol/B3: 3.49683
  Sterimol/B4: 5.47805  Sterimol/L: 10.4708 
 
 Surface and Volume Properties
  Accessible surface: 339.111  Positive charged surface: 182.192  Negative charged surface: 156.919  Volume: 151.375
  Hydrophobic surface: 161.599  Hydrophilic surface: 177.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.