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PUBCHEM-ZINC05132750

 MMsINC code: MMs03207717
Type: Neutral
Formula: C11H14O6
SMILES:   OC1C(O)C(O)C=C(COC(=O)\C=C\C)C1=O
InChI:   InChI=1/C11H14O6/c1-2-3-8(13)17-5-6-4-7(12)10(15)11(16)9(6)14/h2-4,7,10-12,15-16H,5H2,1H3/b3-2+/t7-,10-,11+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.227 g/mol  logS: -1.21332  SlogP: -1.3025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0359338  Sterimol/B1: 3.06718  Sterimol/B2: 3.35812  Sterimol/B3: 4.132
  Sterimol/B4: 4.7516  Sterimol/L: 15.0791 
 
 Surface and Volume Properties
  Accessible surface: 460.657  Positive charged surface: 293.002  Negative charged surface: 167.655  Volume: 215.5
  Hydrophobic surface: 226.645  Hydrophilic surface: 234.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.