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NCID-ZINC01566419

 MMsINC code: MMs02227735
Type: Neutral
Formula: C6H12O3
SMILES:   O(CCC)CC(OC)=O
InChI:   InChI=1/C6H12O3/c1-3-4-9-5-6(7)8-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.67033  SlogP: 0.586  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0372412  Sterimol/B1: 2.37498  Sterimol/B2: 2.37562  Sterimol/B3: 2.84297
  Sterimol/B4: 2.979  Sterimol/L: 13.1296 
 
 Surface and Volume Properties
  Accessible surface: 348.87  Positive charged surface: 277.629  Negative charged surface: 71.2407  Volume: 138.625
  Hydrophobic surface: 272.918  Hydrophilic surface: 75.952
 
 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.