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PUBCHEM-ZINC05386598

 MMsINC code: MMs03255044
Type: Neutral
Formula: C18H14Cl2N2O
SMILES:   Clc1ccc(cc1)C(O)(c1ccc(Cl)cc1)c1nccn1C=C
InChI:   InChI=1/C18H14Cl2N2O/c1-2-22-12-11-21-17(22)18(23,13-3-7-15(19)8-4-13)14-5-9-16(20)10-6-14/h2-12,23H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.229 g/mol  logS: -4.75331  SlogP: 4.8861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291059  Sterimol/B1: 2.9041  Sterimol/B2: 4.03363  Sterimol/B3: 5.0745
  Sterimol/B4: 8.415  Sterimol/L: 14.3339 
 
 Surface and Volume Properties
  Accessible surface: 548.55  Positive charged surface: 238.6  Negative charged surface: 309.951  Volume: 310.375
  Hydrophobic surface: 467.488  Hydrophilic surface: 81.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.