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PUBCHEM-ZINC06030209

 MMsINC code: MMs03502663
Type: Neutral
Formula: C4H9ClO2
SMILES:   ClC(C(O)CO)C
InChI:   InChI=1/C4H9ClO2/c1-3(5)4(7)2-6/h3-4,6-7H,2H2,1H3/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.567 g/mol  logS: -0.27795  SlogP: 0.3868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203014  Sterimol/B1: 2.7289  Sterimol/B2: 3.06193  Sterimol/B3: 3.39021
  Sterimol/B4: 4.3584  Sterimol/L: 9.38043 
 
 Surface and Volume Properties
  Accessible surface: 283.699  Positive charged surface: 174.245  Negative charged surface: 109.454  Volume: 111.25
  Hydrophobic surface: 121.193  Hydrophilic surface: 162.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.