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NCID-ZINC01583945

 MMsINC code: MMs02240723
Type: Neutral
Formula: C6H12O3
SMILES:   O(CCC(OC)C)C=O
InChI:   InChI=1/C6H12O3/c1-6(8-2)3-4-9-5-7/h5-6H,3-4H2,1-2H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.56661  SlogP: 0.5844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748252  Sterimol/B1: 2.3137  Sterimol/B2: 2.66143  Sterimol/B3: 2.72913
  Sterimol/B4: 5.45305  Sterimol/L: 11.2233 
 
 Surface and Volume Properties
  Accessible surface: 339.154  Positive charged surface: 258.601  Negative charged surface: 80.5523  Volume: 139
  Hydrophobic surface: 225.606  Hydrophilic surface: 113.548
 
 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.