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PUBCHEM-ZINC06883719

 MMsINC code: MMs03887923
Type: Neutral
Formula: C22H15ClO2
SMILES:   Clc1cc(ccc1)\C=C/1\C=C(OC\1=O)c1cc2c(cc(cc2)C)cc1
InChI:   InChI=1/C22H15ClO2/c1-14-5-6-17-12-18(8-7-16(17)9-14)21-13-19(22(24)25-21)10-15-3-2-4-20(23)11-15/h2-13H,1H3/b19-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.813 g/mol  logS: -8.17643  SlogP: 5.78292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00965232  Sterimol/B1: 2.51852  Sterimol/B2: 3.48407  Sterimol/B3: 4.1319
  Sterimol/B4: 7.18378  Sterimol/L: 18.1535 
 
 Surface and Volume Properties
  Accessible surface: 602.598  Positive charged surface: 272.635  Negative charged surface: 318.216  Volume: 329.125
  Hydrophobic surface: 536.261  Hydrophilic surface: 66.337
 
 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.