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PUBCHEM-ZINC02048767

 MMsINC code: MMs02865919
Type: Neutral
Formula: C7H16O4
SMILES:   O(CC(O)COCC)CCO
InChI:   InChI=1/C7H16O4/c1-2-10-5-7(9)6-11-4-3-8/h7-9H,2-6H2,1H3/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.201 g/mol  logS: 0.20205  SlogP: -0.6073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551154  Sterimol/B1: 2.59912  Sterimol/B2: 2.78877  Sterimol/B3: 3.50766
  Sterimol/B4: 3.72183  Sterimol/L: 14.4575 
 
 Surface and Volume Properties
  Accessible surface: 415.073  Positive charged surface: 342.097  Negative charged surface: 72.976  Volume: 169.75
  Hydrophobic surface: 282.271  Hydrophilic surface: 132.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.