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NCID-ZINC05202051

 MMsINC code: MMs02447824
Type: Neutral
Formula: C12H18O8
SMILES:   O1C2C(OCOC2)C(OC(=O)C)C(OC(=O)C)C1OC
InChI:   InChI=1/C12H18O8/c1-6(13)18-10-9-8(4-16-5-17-9)20-12(15-3)11(10)19-7(2)14/h8-12H,4-5H2,1-3H3/t8-,9+,10+,11-,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.268 g/mol  logS: -0.87607  SlogP: -0.406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201587  Sterimol/B1: 2.36678  Sterimol/B2: 2.86936  Sterimol/B3: 4.95367
  Sterimol/B4: 8.70834  Sterimol/L: 11.9884 
 
 Surface and Volume Properties
  Accessible surface: 497.6  Positive charged surface: 369.985  Negative charged surface: 127.615  Volume: 253.75
  Hydrophobic surface: 383.198  Hydrophilic surface: 114.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.