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PUBCHEM-ZINC02546502

 MMsINC code: MMs02898769
Type: Neutral
Formula: C22H15ClO2
SMILES:   ClC=1C(OC(=O)C=1c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H15ClO2/c23-20-19(16-10-4-1-5-11-16)21(24)25-22(20,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.813 g/mol  logS: -6.79749  SlogP: 5.5575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186439  Sterimol/B1: 3.60958  Sterimol/B2: 5.1587  Sterimol/B3: 5.76141
  Sterimol/B4: 5.95752  Sterimol/L: 13.3782 
 
 Surface and Volume Properties
  Accessible surface: 573.402  Positive charged surface: 271.769  Negative charged surface: 301.633  Volume: 326.625
  Hydrophobic surface: 529.072  Hydrophilic surface: 44.33
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.