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PUBCHEM-ZINC06002430

 MMsINC code: MMs03484517
Type: Neutral
Formula: C6H12O2
SMILES:   OCC(CC)(C=O)C
InChI:   InChI=1/C6H12O2/c1-3-6(2,4-7)5-8/h4,8H,3,5H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.22123  SlogP: 0.5939  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.358552  Sterimol/B1: 3.11196  Sterimol/B2: 3.12273  Sterimol/B3: 3.55219
  Sterimol/B4: 3.80917  Sterimol/L: 9.40402 
 
 Surface and Volume Properties
  Accessible surface: 294.567  Positive charged surface: 214.73  Negative charged surface: 79.8373  Volume: 124.75
  Hydrophobic surface: 168.907  Hydrophilic surface: 125.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.