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PUBCHEM-ZINC05167087

 MMsINC code: MMs03219360
Type: Neutral
Formula: C5H8Cl2O
SMILES:   ClC(C(=O)C)CCCl
InChI:   InChI=1/C5H8Cl2O/c1-4(8)5(7)2-3-6/h5H,2-3H2,1H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.024 g/mol  logS: -1.66158  SlogP: 2.2316  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154525  Sterimol/B1: 2.71221  Sterimol/B2: 2.7788  Sterimol/B3: 3.09211
  Sterimol/B4: 4.96963  Sterimol/L: 9.96163 
 
 Surface and Volume Properties
  Accessible surface: 320.612  Positive charged surface: 134.739  Negative charged surface: 185.873  Volume: 133.25
  Hydrophobic surface: 154.999  Hydrophilic surface: 165.613
 
 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.