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PUBCHEM-ZINC06020855

 MMsINC code: MMs03496038
Type: Neutral
Formula: C6H12O3
SMILES:   O(C(=O)C(COC)C)C
InChI:   InChI=1/C6H12O3/c1-5(4-8-2)6(7)9-3/h5H,4H2,1-3H3/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.4023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.22504  SlogP: 0.4419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659779  Sterimol/B1: 2.06111  Sterimol/B2: 2.57024  Sterimol/B3: 3.20124
  Sterimol/B4: 4.8833  Sterimol/L: 11.9752 
 
 Surface and Volume Properties
  Accessible surface: 340.888  Positive charged surface: 289.004  Negative charged surface: 51.8835  Volume: 136.375
  Hydrophobic surface: 282.393  Hydrophilic surface: 58.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.