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PUBCHEM-ZINC05133134

 MMsINC code: MMs03208060
Type: Neutral
Formula: C11H16O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC1OC(=O)C=C1
InChI:   InChI=1/C11H16O8/c12-3-6-8(14)9(15)10(16)11(19-6)17-4-5-1-2-7(13)18-5/h1-2,5-6,8-12,14-16H,3-4H2/t5-,6-,8-,9+,10-,11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.241 g/mol  logS: -0.15806  SlogP: -2.7155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869443  Sterimol/B1: 2.5476  Sterimol/B2: 4.66345  Sterimol/B3: 4.99154
  Sterimol/B4: 5.73597  Sterimol/L: 13.8517 
 
 Surface and Volume Properties
  Accessible surface: 492.855  Positive charged surface: 335.572  Negative charged surface: 157.283  Volume: 233
  Hydrophobic surface: 221.403  Hydrophilic surface: 271.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.