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PUBCHEM-ZINC06091034

 MMsINC code: MMs03536998
Type: Neutral
Formula: C6H6O5
SMILES:   O1C=C(O)C(=O)C(O)=C1CO
InChI:   InChI=1/C6H6O5/c7-1-4-6(10)5(9)3(8)2-11-4/h2,7-8,10H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.109 g/mol  logS: -0.40136  SlogP: -0.253  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0397645  Sterimol/B1: 2.40734  Sterimol/B2: 2.5786  Sterimol/B3: 2.7323
  Sterimol/B4: 5.54493  Sterimol/L: 10.1566 
 
 Surface and Volume Properties
  Accessible surface: 309.97  Positive charged surface: 182.281  Negative charged surface: 127.689  Volume: 125.75
  Hydrophobic surface: 117.842  Hydrophilic surface: 192.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.