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PUBCHEM-ZINC05768297

 MMsINC code: MMs03380794
Type: Neutral
Formula: C6H12O3
SMILES:   O(C(=O)CC)COCC
InChI:   InChI=1/C6H12O3/c1-3-6(7)9-5-8-4-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.67226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.38319  SlogP: 0.9336  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0896954  Sterimol/B1: 2.69463  Sterimol/B2: 2.74192  Sterimol/B3: 3.17226
  Sterimol/B4: 4.52353  Sterimol/L: 11.2029 
 
 Surface and Volume Properties
  Accessible surface: 345.67  Positive charged surface: 256.519  Negative charged surface: 89.1512  Volume: 138.5
  Hydrophobic surface: 240.879  Hydrophilic surface: 104.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.