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ALFAAESAR-ZINC02169173

 MMsINC code: MMs00022800
Type: Neutral
Formula: C6H3Cl2NO
SMILES:   Clc1ncc(cc1)C(Cl)=O
InChI:   InChI=1/C6H3Cl2NO/c7-5-2-1-4(3-9-5)6(8)10/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.002 g/mol  logS: -2.29844  SlogP: 2.114  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.89974e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09882  Sterimol/B3: 2.52295
  Sterimol/B4: 4.79662  Sterimol/L: 10.7745 
 
 Surface and Volume Properties
  Accessible surface: 315.253  Positive charged surface: 99.1659  Negative charged surface: 216.087  Volume: 136.625
  Hydrophobic surface: 182.137  Hydrophilic surface: 133.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.