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PUBCHEM-ZINC02172177

 MMsINC code: MMs02880536
Type: Neutral
Formula: C11H12ClNO2
SMILES:   Clc1cccc(C)c1NC(OCC=C)=O
InChI:   InChI=1/C11H12ClNO2/c1-3-7-15-11(14)13-10-8(2)5-4-6-9(10)12/h3-6H,1,7H2,2H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.675 g/mol  logS: -3.05478  SlogP: 3.38292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485714  Sterimol/B1: 2.04979  Sterimol/B2: 2.97077  Sterimol/B3: 3.05624
  Sterimol/B4: 7.0963  Sterimol/L: 14.4824 
 
 Surface and Volume Properties
  Accessible surface: 452.479  Positive charged surface: 235.099  Negative charged surface: 217.38  Volume: 212.125
  Hydrophobic surface: 338.152  Hydrophilic surface: 114.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.