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PUBCHEM-ZINC02923325

 MMsINC code: MMs02960274
Type: Neutral
Formula: C22H14Cl2O2
SMILES:   Clc1cccc(Cl)c1\C=C\1/C=C(OC/1=O)c1cc2c(cc(cc2)C)cc1
InChI:   InChI=1/C22H14Cl2O2/c1-13-5-6-15-10-16(8-7-14(15)9-13)21-12-17(22(25)26-21)11-18-19(23)3-2-4-20(18)24/h2-12H,1H3/b17-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.258 g/mol  logS: -8.91072  SlogP: 6.43632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163603  Sterimol/B1: 3.59027  Sterimol/B2: 4.04206  Sterimol/B3: 4.07341
  Sterimol/B4: 4.56557  Sterimol/L: 19.3364 
 
 Surface and Volume Properties
  Accessible surface: 610.505  Positive charged surface: 272.468  Negative charged surface: 327.416  Volume: 338.875
  Hydrophobic surface: 571.793  Hydrophilic surface: 38.712
 
 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.