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PUBCHEM-ZINC04825911

 MMsINC code: MMs03176046
Type: Neutral
Formula: C7H9ClO
SMILES:   ClC=1CCCC(=O)C=1C
InChI:   InChI=1/C7H9ClO/c1-5-6(8)3-2-4-7(5)9/h2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.601 g/mol  logS: -1.38994  SlogP: 2.3611  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128294  Sterimol/B1: 2.83467  Sterimol/B2: 2.92437  Sterimol/B3: 3.92514
  Sterimol/B4: 4.75585  Sterimol/L: 8.79243 
 
 Surface and Volume Properties
  Accessible surface: 306.452  Positive charged surface: 170.46  Negative charged surface: 135.991  Volume: 135.75
  Hydrophobic surface: 267.482  Hydrophilic surface: 38.97
 
 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.