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ACROSORGANICS-ZINC00388452

 MMsINC code: MMs00007017
Type: Neutral
Formula: C5H9ClO2
SMILES:   ClC(OCC(C)C)=O
InChI:   InChI=1/C5H9ClO2/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.52394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 136.578 g/mol  logS: -1.5507  SlogP: 2.0178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122791  Sterimol/B1: 2.46363  Sterimol/B2: 2.82918  Sterimol/B3: 2.94478
  Sterimol/B4: 4.44885  Sterimol/L: 10.663 
 
 Surface and Volume Properties
  Accessible surface: 318.085  Positive charged surface: 164.247  Negative charged surface: 153.838  Volume: 126.75
  Hydrophobic surface: 147.769  Hydrophilic surface: 170.316
 
 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.