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ACROSORGANICS-ZINC03860267

 MMsINC code: MMs00015323
Type: Neutral
Formula: C6H9ClO
SMILES:   ClC1CCCCC1=O
InChI:   InChI=1/C6H9ClO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.59 g/mol  logS: -1.32324  SlogP: 2.1568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291575  Sterimol/B1: 2.47918  Sterimol/B2: 2.65946  Sterimol/B3: 3.13601
  Sterimol/B4: 5.48282  Sterimol/L: 8.98506 
 
 Surface and Volume Properties
  Accessible surface: 291.062  Positive charged surface: 167.572  Negative charged surface: 123.49  Volume: 122
  Hydrophobic surface: 188.081  Hydrophilic surface: 102.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.