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NCID-ZINC01529250

 MMsINC code: MMs02218734
Type: Neutral
Formula: C6H12O6
SMILES:   OC(C(O)C(O)C=O)C(O)CO
InChI:   InChI=1/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.156 g/mol  logS: 1.38961  SlogP: -3.3788  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11928  Sterimol/B1: 2.61305  Sterimol/B2: 3.30126  Sterimol/B3: 3.62464
  Sterimol/B4: 3.77576  Sterimol/L: 12.066 
 
 Surface and Volume Properties
  Accessible surface: 347.263  Positive charged surface: 236.473  Negative charged surface: 110.789  Volume: 154.5
  Hydrophobic surface: 103.955  Hydrophilic surface: 243.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.