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NCID-ZINC01727808

 MMsINC code: MMs02351325
Type: Neutral
Formula: C6H6O4
SMILES:   Oc1cc(O)c(O)cc1O
InChI:   InChI=1/C6H6O4/c7-3-1-4(8)6(10)2-5(3)9/h1-2,7-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.11 g/mol  logS: 0.06292  SlogP: 0.509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390393  Sterimol/B1: 2.17179  Sterimol/B2: 2.37203  Sterimol/B3: 2.56024
  Sterimol/B4: 5.32862  Sterimol/L: 8.32464 
 
 Surface and Volume Properties
  Accessible surface: 303.273  Positive charged surface: 191.386  Negative charged surface: 111.887  Volume: 118.625
  Hydrophobic surface: 106.316  Hydrophilic surface: 196.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.