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ENAMINE-ZINC03231332

 MMsINC code: MMs01319276
Type: Neutral
Formula: C19H16ClNO2
SMILES:   Clc1ccc(cc1)/C(=C/c1cc(OC)c(OCC=C)cc1)/C#N
InChI:   InChI=1/C19H16ClNO2/c1-3-10-23-18-9-4-14(12-19(18)22-2)11-16(13-21)15-5-7-17(20)8-6-15/h3-9,11-12H,1,10H2,2H3/b16-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.795 g/mol  logS: -5.3504  SlogP: 4.97758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491942  Sterimol/B1: 2.30935  Sterimol/B2: 3.66951  Sterimol/B3: 4.08099
  Sterimol/B4: 7.87925  Sterimol/L: 19.7125 
 
 Surface and Volume Properties
  Accessible surface: 608.996  Positive charged surface: 330.213  Negative charged surface: 278.783  Volume: 316.75
  Hydrophobic surface: 478.522  Hydrophilic surface: 130.474
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.