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CHEMBRIDGE-ZINC01690029

 MMsINC code: MMs00694997
Type: Neutral
Formula: C8H12O6
SMILES:   OC(=O)C(CCC(O)=O)CCC(O)=O
InChI:   InChI=1/C8H12O6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.78681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.178 g/mol  logS: 0.49808  SlogP: 0.4168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584877  Sterimol/B1: 2.63082  Sterimol/B2: 2.89105  Sterimol/B3: 3.134
  Sterimol/B4: 5.11671  Sterimol/L: 14.0142 
 
 Surface and Volume Properties
  Accessible surface: 398.031  Positive charged surface: 252.434  Negative charged surface: 145.598  Volume: 176.75
  Hydrophobic surface: 124.808  Hydrophilic surface: 273.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00694998
CHEMBRIDGE-ZINC01690029