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NCID-ZINC05202055

 MMsINC code: MMs02447826
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)=53.4098 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: 0.135626  Sterimol/B1: 2.23052  Sterimol/B2: 3.31732  Sterimol/B3: 4.312
  Sterimol/B4: 9.15945  Sterimol/L: 12.4961 
 
 Surface and Volume Properties
  Accessible surface: 500.01  Positive charged surface: 366.088  Negative charged surface: 133.923  Volume: 253.375
  Hydrophobic surface: 380.475  Hydrophilic surface: 119.535
 
 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.