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OTAVA-ZINC01941494

MMsINC code: MMs02571387

Type: Neutral
Formula: C22H16Cl2O3
SMILES:   Clc1cc(Cl)ccc1\C=C\C(OCc1cc(Oc2ccccc2)ccc1)=O
InChI:   InChI=1/C22H16Cl2O3/c23-18-11-9-17(21(24)14-18)10-12-22(25)26-15-16-5-4-8-20(13-16)27-19-6-2-1-3-7-19/h1-14H,15H2/b12-10+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.3866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.273 g/mol  logS: -7.29162  SlogP: 6.8087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652017  Sterimol/B1: 3.15547  Sterimol/B2: 3.88361  Sterimol/B3: 5.20216
  Sterimol/B4: 6.53483  Sterimol/L: 21.2594 
 
 Surface and Volume Properties
  Accessible surface: 684.043  Positive charged surface: 299.887  Negative charged surface: 384.156  Volume: 362.875
  Hydrophobic surface: 638.785  Hydrophilic surface: 45.258
 
 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.