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ENAMINE-ZINC03214409

 MMsINC code: MMs01308891
Type: Neutral
Formula: C20H18ClNO2
SMILES:   Clc1ccc(cc1)/C(=C\c1cc(OCC)c(OCC=C)cc1)/C#N
InChI:   InChI=1/C20H18ClNO2/c1-3-11-24-19-10-5-15(13-20(19)23-4-2)12-17(14-22)16-6-8-18(21)9-7-16/h3,5-10,12-13H,1,4,11H2,2H3/b17-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.822 g/mol  logS: -5.67761  SlogP: 5.36768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129376  Sterimol/B1: 2.57148  Sterimol/B2: 3.86134  Sterimol/B3: 4.13539
  Sterimol/B4: 9.763  Sterimol/L: 13.8524 
 
 Surface and Volume Properties
  Accessible surface: 625.326  Positive charged surface: 343.11  Negative charged surface: 282.216  Volume: 332
  Hydrophobic surface: 456.44  Hydrophilic surface: 168.886
 
 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.