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PUBCHEM-ZINC05584552

 MMsINC code: MMs03314381
Type: Neutral
Formula: C13H15ClO2
SMILES:   ClCCCCOC(=O)\C=C\c1ccccc1
InChI:   InChI=1/C13H15ClO2/c14-10-4-5-11-16-13(15)9-8-12-6-2-1-3-7-12/h1-3,6-9H,4-5,10-11H2/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.714 g/mol  logS: -3.44125  SlogP: 3.262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0101874  Sterimol/B1: 2.37403  Sterimol/B2: 2.37675  Sterimol/B3: 3.3693
  Sterimol/B4: 4.52121  Sterimol/L: 18.3636 
 
 Surface and Volume Properties
  Accessible surface: 509.276  Positive charged surface: 273.745  Negative charged surface: 235.53  Volume: 238.375
  Hydrophobic surface: 392.516  Hydrophilic surface: 116.76
 
 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.