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NCID-ZINC01696607

 MMsINC code: MMs02327343
Type: Neutral
Formula: C6H12O6
SMILES:   OC(C(O)CO)CC(O)C(O)=O
InChI:   InChI=1/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4+,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.156 g/mol  logS: 1.02201  SlogP: -2.4639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105271  Sterimol/B1: 2.99507  Sterimol/B2: 3.21395  Sterimol/B3: 3.32635
  Sterimol/B4: 3.75861  Sterimol/L: 12.0432 
 
 Surface and Volume Properties
  Accessible surface: 356.838  Positive charged surface: 238.804  Negative charged surface: 118.033  Volume: 154.125
  Hydrophobic surface: 109.979  Hydrophilic surface: 246.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs02327344
NCID-ZINC01696607