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PUBCHEM-ZINC05131820

 MMsINC code: MMs03206719
Type: Ionized
Formula: C8H13O9-
SMILES:   OC(C(O)C(O)C(=O)C(=O)[O-])C(O)C(O)CO
InChI:   InChI=1/C8H14O9/c9-1-2(10)3(11)4(12)5(13)6(14)7(15)8(16)17/h2-6,9-14H,1H2,(H,16,17)/p-1/t2-,3-,4-,5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.183 g/mol  logS: 1.03706  SlogP: -5.8978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056457  Sterimol/B1: 2.54885  Sterimol/B2: 3.0622  Sterimol/B3: 3.27345
  Sterimol/B4: 4.47132  Sterimol/L: 14.082 
 
 Surface and Volume Properties
  Accessible surface: 402.498  Positive charged surface: 231.624  Negative charged surface: 170.874  Volume: 195
  Hydrophobic surface: 121.481  Hydrophilic surface: 281.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03206718
PUBCHEM-ZINC05131820