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PUBCHEM-ZINC02541740

 MMsINC code: MMs02896603
Type: Neutral
Formula: C6H12O2
SMILES:   OC(CCC(=O)C)C
InChI:   InChI=1/C6H12O2/c1-5(7)3-4-6(2)8/h5,7H,3-4H2,1-2H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.82228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.16 g/mol  logS: -0.13761  SlogP: 0.7364  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.076483  Sterimol/B1: 2.64124  Sterimol/B2: 2.70468  Sterimol/B3: 2.84656
  Sterimol/B4: 3.84654  Sterimol/L: 10.7596 
 
 Surface and Volume Properties
  Accessible surface: 316.858  Positive charged surface: 224.974  Negative charged surface: 91.884  Volume: 128.75
  Hydrophobic surface: 213.505  Hydrophilic surface: 103.353
 
 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.