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PUBCHEM-ZINC05456356

 MMsINC code: MMs03274858
Type: Neutral
Formula: C8H14O4
SMILES:   O(C(C)C)C(=O)C(OC(=O)C)C
InChI:   InChI=1/C8H14O4/c1-5(2)11-8(10)6(3)12-7(4)9/h5-6H,1-4H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -1.39587  SlogP: 0.8896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636233  Sterimol/B1: 2.19031  Sterimol/B2: 2.79094  Sterimol/B3: 3.35363
  Sterimol/B4: 5.52795  Sterimol/L: 12.9715 
 
 Surface and Volume Properties
  Accessible surface: 404.78  Positive charged surface: 258.984  Negative charged surface: 145.797  Volume: 172.625
  Hydrophobic surface: 270.252  Hydrophilic surface: 134.528
 
 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.