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CHEMBRIDGE-ZINC00617619

MMsINC code: MMs00634987

Type: Neutral
Formula: C19H18ClNO2
SMILES:   Clc1ccc(cc1)\C=C(\C#N)/c1cc(OCC)c(OCC)cc1
InChI:   InChI=1/C19H18ClNO2/c1-3-22-18-10-7-15(12-19(18)23-4-2)16(13-21)11-14-5-8-17(20)9-6-14/h5-12H,3-4H2,1-2H3/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.2115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.811 g/mol  logS: -5.50859  SlogP: 5.20158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035699  Sterimol/B1: 2.49116  Sterimol/B2: 2.82052  Sterimol/B3: 4.60035
  Sterimol/B4: 8.55479  Sterimol/L: 18.347 
 
 Surface and Volume Properties
  Accessible surface: 612.127  Positive charged surface: 347.768  Negative charged surface: 264.359  Volume: 321
  Hydrophobic surface: 500.916  Hydrophilic surface: 111.211
 
 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.