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FRINTON-ZINC01664673

 MMsINC code: MMs01727886
Type: Neutral
Formula: C4H7ClO
SMILES:   ClCCC(=O)C
InChI:   InChI=1/C4H7ClO/c1-4(6)2-3-5/h2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.00879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.552 g/mol  logS: -0.57645  SlogP: 1.2043  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108711  Sterimol/B1: 2.37568  Sterimol/B2: 2.51208  Sterimol/B3: 2.81439
  Sterimol/B4: 3.47011  Sterimol/L: 9.46241 
 
 Surface and Volume Properties
  Accessible surface: 273.384  Positive charged surface: 144.851  Negative charged surface: 128.533  Volume: 101.625
  Hydrophobic surface: 163.414  Hydrophilic surface: 109.97
 
 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.