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NCID-ZINC01603666

 MMsINC code: MMs02256302
Type: Neutral
Formula: C11H20O6
SMILES:   O(CC(COC(OCC)=O)(C)C)C(OCC)=O
InChI:   InChI=1/C11H20O6/c1-5-14-9(12)16-7-11(3,4)8-17-10(13)15-6-2/h5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.275 g/mol  logS: -1.82025  SlogP: 2.3588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358618  Sterimol/B1: 2.71326  Sterimol/B2: 3.62407  Sterimol/B3: 3.62419
  Sterimol/B4: 3.91563  Sterimol/L: 19.2174 
 
 Surface and Volume Properties
  Accessible surface: 527.902  Positive charged surface: 383.875  Negative charged surface: 144.026  Volume: 243.875
  Hydrophobic surface: 347.586  Hydrophilic surface: 180.316
 
 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.