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PUBCHEM-ZINC03074840

 MMsINC code: MMs02989864
Type: Neutral
Formula: C12H22O4
SMILES:   O(C(=O)C(CCC(C(OC)=O)(C)C)(C)C)C
InChI:   InChI=1/C12H22O4/c1-11(2,9(13)15-5)7-8-12(3,4)10(14)16-6/h7-8H2,1-6H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.304 g/mol  logS: -1.38134  SlogP: 2.165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106864  Sterimol/B1: 2.13927  Sterimol/B2: 2.37466  Sterimol/B3: 4.87457
  Sterimol/B4: 4.88823  Sterimol/L: 15.7452 
 
 Surface and Volume Properties
  Accessible surface: 476.579  Positive charged surface: 363.208  Negative charged surface: 113.371  Volume: 239.375
  Hydrophobic surface: 357.684  Hydrophilic surface: 118.895
 
 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.