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PUBCHEM-ZINC05921922

 MMsINC code: MMs03444250
Type: Neutral
Formula: C5H9ClO
SMILES:   ClC(C(=O)C)CC
InChI:   InChI=1/C5H9ClO/c1-3-5(6)4(2)7/h5H,3H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.579 g/mol  logS: -1.22351  SlogP: 2.0127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153716  Sterimol/B1: 2.41349  Sterimol/B2: 2.74174  Sterimol/B3: 3.1006
  Sterimol/B4: 4.6894  Sterimol/L: 9.28376 
 
 Surface and Volume Properties
  Accessible surface: 290.992  Positive charged surface: 152.761  Negative charged surface: 138.231  Volume: 118.75
  Hydrophobic surface: 175.01  Hydrophilic surface: 115.982
 
 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.