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PUBCHEM-ZINC05734648

 MMsINC code: MMs03364910
Type: Neutral
Formula: C4H6Cl2O
SMILES:   ClC(C(=O)CCl)C
InChI:   InChI=1/C4H6Cl2O/c1-3(6)4(7)2-5/h3H,2H2,1H3/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.997 g/mol  logS: -1.77966  SlogP: 1.8415  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214281  Sterimol/B1: 2.43853  Sterimol/B2: 2.52956  Sterimol/B3: 3.25537
  Sterimol/B4: 4.69461  Sterimol/L: 9.27455 
 
 Surface and Volume Properties
  Accessible surface: 290.745  Positive charged surface: 113.311  Negative charged surface: 177.434  Volume: 116.75
  Hydrophobic surface: 107.199  Hydrophilic surface: 183.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.