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CHEMBRIDGE-ZINC02849181

 MMsINC code: MMs00726681
Type: Neutral
Formula: C17H13Cl2NO2
SMILES:   Clc1cc(cc(OC)c1OC)\C=C(\C#N)/c1ccc(Cl)cc1
InChI:   InChI=1/C17H13Cl2NO2/c1-21-16-9-11(8-15(19)17(16)22-2)7-13(10-20)12-3-5-14(18)6-4-12/h3-9H,1-2H3/b13-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.202 g/mol  logS: -5.58846  SlogP: 5.07478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160931  Sterimol/B1: 3.4254  Sterimol/B2: 3.64768  Sterimol/B3: 4.43952
  Sterimol/B4: 7.12182  Sterimol/L: 12.3993 
 
 Surface and Volume Properties
  Accessible surface: 540.99  Positive charged surface: 298.834  Negative charged surface: 242.157  Volume: 298.625
  Hydrophobic surface: 451.394  Hydrophilic surface: 89.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.