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ALFAAESAR-ZINC02504706

 MMsINC code: MMs00023199
Type: Neutral
Formula: C6H12O6
SMILES:   OC(C(O)C(=O)CO)C(O)CO
InChI:   InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.156 g/mol  logS: 1.09081  SlogP: -3.3772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117365  Sterimol/B1: 2.54188  Sterimol/B2: 2.55133  Sterimol/B3: 3.92144
  Sterimol/B4: 4.52288  Sterimol/L: 11.9325 
 
 Surface and Volume Properties
  Accessible surface: 353.199  Positive charged surface: 240.065  Negative charged surface: 113.134  Volume: 154.875
  Hydrophobic surface: 111.193  Hydrophilic surface: 242.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.