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CHEMBRIDGE-ZINC02846980

 MMsINC code: MMs00726280
Type: Neutral
Formula: C19H13Cl2NO2
SMILES:   Clc1cc(cc(OC)c1OCC#C)\C=C(\C#N)/c1ccc(Cl)cc1
InChI:   InChI=1/C19H13Cl2NO2/c1-3-8-24-19-17(21)10-13(11-18(19)23-2)9-15(12-22)14-4-6-16(20)7-5-14/h1,4-7,9-11H,8H2,2H3/b15-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.224 g/mol  logS: -6.50711  SlogP: 5.07819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128888  Sterimol/B1: 2.02354  Sterimol/B2: 3.41886  Sterimol/B3: 4.3527
  Sterimol/B4: 8.97232  Sterimol/L: 15.1 
 
 Surface and Volume Properties
  Accessible surface: 594.614  Positive charged surface: 274.899  Negative charged surface: 319.716  Volume: 324.625
  Hydrophobic surface: 484.852  Hydrophilic surface: 109.762
 
 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.