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PUBCHEM-ZINC06036918

 MMsINC code: MMs03506877
Type: Neutral
Formula: C6H12O3
SMILES:   OC(C(O)C)CC(=O)C
InChI:   InChI=1/C6H12O3/c1-4(7)3-6(9)5(2)8/h5-6,8-9H,3H2,1-2H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: 0.2667  SlogP: -0.2928  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111231  Sterimol/B1: 2.57933  Sterimol/B2: 2.98244  Sterimol/B3: 3.39532
  Sterimol/B4: 3.772  Sterimol/L: 10.7663 
 
 Surface and Volume Properties
  Accessible surface: 323.181  Positive charged surface: 225.47  Negative charged surface: 97.7114  Volume: 133.875
  Hydrophobic surface: 193.95  Hydrophilic surface: 129.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.