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ALFAAESAR-ZINC00164919

 MMsINC code: MMs00020572
Type: Neutral
Formula: C8H6ClNO2
SMILES:   Clc1cc(N=C=O)c(OC)cc1
InChI:   InChI=1/C8H6ClNO2/c1-12-8-3-2-6(9)4-7(8)10-5-11/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.594 g/mol  logS: -2.09986  SlogP: 2.3159  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0178343  Sterimol/B1: 2.37327  Sterimol/B2: 2.37682  Sterimol/B3: 3.66793
  Sterimol/B4: 5.60819  Sterimol/L: 10.3602 
 
 Surface and Volume Properties
  Accessible surface: 357.186  Positive charged surface: 185.755  Negative charged surface: 171.431  Volume: 157.75
  Hydrophobic surface: 257.979  Hydrophilic surface: 99.207
 
 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.