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ACROSORGANICS-ZINC01641183

 MMsINC code: MMs00010099
Type: Neutral
Formula: C9H9ClO
SMILES:   ClC(=O)CCc1ccccc1
InChI:   InChI=1/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.623 g/mol  logS: -2.45442  SlogP: 2.65007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0923785  Sterimol/B1: 3.08993  Sterimol/B2: 3.19663  Sterimol/B3: 3.61748
  Sterimol/B4: 3.61785  Sterimol/L: 12.2302 
 
 Surface and Volume Properties
  Accessible surface: 362.987  Positive charged surface: 162.128  Negative charged surface: 200.859  Volume: 161.25
  Hydrophobic surface: 247.314  Hydrophilic surface: 115.673
 
 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.