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PUBCHEM-ZINC03861734

 MMsINC code: MMs03078078
Type: Neutral
Formula: C6H8O6
SMILES:   O1C2C(OC(=O)C2O)C(O)C1O
InChI:   InChI=1/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2+,3-,4-,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.124 g/mol  logS: 0.28786  SlogP: -2.6492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166187  Sterimol/B1: 2.59267  Sterimol/B2: 2.7361  Sterimol/B3: 3.3478
  Sterimol/B4: 4.39529  Sterimol/L: 9.5665 
 
 Surface and Volume Properties
  Accessible surface: 322.413  Positive charged surface: 219.227  Negative charged surface: 103.185  Volume: 135
  Hydrophobic surface: 95.4987  Hydrophilic surface: 226.9143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.