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PUBCHEM-ZINC01845968

 MMsINC code: MMs02823953
Type: Neutral
Formula: C4H7ClO
SMILES:   ClCC(=O)CC
InChI:   InChI=1/C4H7ClO/c1-2-4(6)3-5/h2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.96235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.552 g/mol  logS: -0.8963  SlogP: 1.2043  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110171  Sterimol/B1: 2.37509  Sterimol/B2: 2.37588  Sterimol/B3: 2.92062
  Sterimol/B4: 3.07483  Sterimol/L: 9.43655 
 
 Surface and Volume Properties
  Accessible surface: 271.902  Positive charged surface: 150.968  Negative charged surface: 120.935  Volume: 101.125
  Hydrophobic surface: 147.312  Hydrophilic surface: 124.59
 
 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.