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PUBCHEM-ZINC02564816

 MMsINC code: MMs02901749
Type: Neutral
Formula: C6H12O3
SMILES:   O(C(=O)CCCOC)C
InChI:   InChI=1/C6H12O3/c1-8-5-3-4-6(7)9-2/h3-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.159 g/mol  logS: -0.22504  SlogP: 0.586  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0390815  Sterimol/B1: 2.37491  Sterimol/B2: 2.37565  Sterimol/B3: 2.81323
  Sterimol/B4: 2.92486  Sterimol/L: 13.0753 
 
 Surface and Volume Properties
  Accessible surface: 346.863  Positive charged surface: 296.014  Negative charged surface: 50.8486  Volume: 139
  Hydrophobic surface: 293.806  Hydrophilic surface: 53.057
 
 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.