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PUBCHEM-ZINC05996930

 MMsINC code: MMs03480955
Type: Neutral
Formula: C12H22O5
SMILES:   O(C(=O)CC(O)CCCCCCC(OC)=O)C
InChI:   InChI=1/C12H22O5/c1-16-11(14)8-6-4-3-5-7-10(13)9-12(15)17-2/h10,13H,3-9H2,1-2H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.303 g/mol  logS: -1.60393  SlogP: 1.424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.022282  Sterimol/B1: 2.69352  Sterimol/B2: 2.80003  Sterimol/B3: 3.13752
  Sterimol/B4: 3.43175  Sterimol/L: 20.6935 
 
 Surface and Volume Properties
  Accessible surface: 541.777  Positive charged surface: 435.532  Negative charged surface: 106.244  Volume: 251.25
  Hydrophobic surface: 422.737  Hydrophilic surface: 119.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.