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PUBCHEM-ZINC05196272

 MMsINC code: MMs03222985
Type: Neutral
Formula: C4H5ClO2
SMILES:   ClCC(=O)C(=O)C
InChI:   InChI=1/C4H5ClO2/c1-3(6)4(7)2-5/h2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.4011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.535 g/mol  logS: -1.02588  SlogP: 0.3833  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0713122  Sterimol/B1: 2.37516  Sterimol/B2: 2.37533  Sterimol/B3: 3.20724
  Sterimol/B4: 3.56054  Sterimol/L: 9.47622 
 
 Surface and Volume Properties
  Accessible surface: 271.33  Positive charged surface: 123.735  Negative charged surface: 147.595  Volume: 102.125
  Hydrophobic surface: 126.287  Hydrophilic surface: 145.043
 
 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.