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NCID-ZINC05031065

 MMsINC code: MMs02430762
Type: Neutral
Formula: C11H18O6
SMILES:   O1C(CC(O)CC1C(OCC)=O)C(OCC)=O
InChI:   InChI=1/C11H18O6/c1-3-15-10(13)8-5-7(12)6-9(17-8)11(14)16-4-2/h7-9,12H,3-6H2,1-2H3/t8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.259 g/mol  logS: -1.55378  SlogP: 0.0211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979105  Sterimol/B1: 2.50848  Sterimol/B2: 2.79847  Sterimol/B3: 4.75293
  Sterimol/B4: 5.81916  Sterimol/L: 15.119 
 
 Surface and Volume Properties
  Accessible surface: 483.332  Positive charged surface: 349.078  Negative charged surface: 134.255  Volume: 227.625
  Hydrophobic surface: 310.86  Hydrophilic surface: 172.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.