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ACROSORGANICS-ZINC02041141

 MMsINC code: MMs00012748
Type: Neutral
Formula: C8H7ClO
SMILES:   ClC(=O)Cc1ccccc1
InChI:   InChI=1/C8H7ClO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.596 g/mol  logS: -2.5725  SlogP: 2.25997  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10382  Sterimol/B1: 2.81336  Sterimol/B2: 3.33986  Sterimol/B3: 3.61749
  Sterimol/B4: 3.61762  Sterimol/L: 11.2781 
 
 Surface and Volume Properties
  Accessible surface: 333.884  Positive charged surface: 144.665  Negative charged surface: 189.22  Volume: 142
  Hydrophobic surface: 221.763  Hydrophilic surface: 112.121
 
 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.