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NCID-ZINC01576992

 MMsINC code: MMs02235394
Type: Neutral
Formula: C3H5Cl2NO
SMILES:   ClC(Cl)C(=O)NC
InChI:   InChI=1/C3H5Cl2NO/c1-6-3(7)2(4)5/h2H,1H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.985 g/mol  logS: -1.1744  SlogP: 0.956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995497  Sterimol/B1: 2.67347  Sterimol/B2: 3.0518  Sterimol/B3: 3.27113
  Sterimol/B4: 3.54861  Sterimol/L: 9.2186 
 
 Surface and Volume Properties
  Accessible surface: 288.921  Positive charged surface: 135.598  Negative charged surface: 153.323  Volume: 110.125
  Hydrophobic surface: 108.424  Hydrophilic surface: 180.497
 
 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.