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PUBCHEM-ZINC02141614

 MMsINC code: MMs02876185
Type: Neutral
Formula: C6H11ClO2
SMILES:   ClC(C(OCC)=O)(C)C
InChI:   InChI=1/C6H11ClO2/c1-4-9-5(8)6(2,3)7/h4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.9392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.605 g/mol  logS: -1.74562  SlogP: 1.9868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106913  Sterimol/B1: 3.12352  Sterimol/B2: 3.2698  Sterimol/B3: 3.63852
  Sterimol/B4: 3.9948  Sterimol/L: 10.8518 
 
 Surface and Volume Properties
  Accessible surface: 341.534  Positive charged surface: 203.597  Negative charged surface: 137.938  Volume: 143.25
  Hydrophobic surface: 199.72  Hydrophilic surface: 141.814
 
 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.