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PUBCHEM-ZINC01841119

 MMsINC code: MMs02821608
Type: Neutral
Formula: C4H6Cl2O
SMILES:   ClC(Cl)(C(=O)C)C
InChI:   InChI=1/C4H6Cl2O/c1-3(7)4(2,5)6/h1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.6851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.997 g/mol  logS: -1.84298  SlogP: 2.1891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289307  Sterimol/B1: 2.75724  Sterimol/B2: 2.85611  Sterimol/B3: 4.0892
  Sterimol/B4: 4.27558  Sterimol/L: 7.73821 
 
 Surface and Volume Properties
  Accessible surface: 284.454  Positive charged surface: 99.7513  Negative charged surface: 184.703  Volume: 113.375
  Hydrophobic surface: 115.978  Hydrophilic surface: 168.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.