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PUBCHEM-ZINC06091650

 MMsINC code: MMs03537683
Type: Neutral
Formula: C7H6O4
SMILES:   OC1=C(O)C(O)=CC=CC1=O
InChI:   InChI=1/C7H6O4/c8-4-2-1-3-5(9)7(11)6(4)10/h1-3H,(H3,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.121 g/mol  logS: -0.61043  SlogP: 0.8948  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.17666e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09836  Sterimol/B3: 2.95531
  Sterimol/B4: 5.81179  Sterimol/L: 8.91261 
 
 Surface and Volume Properties
  Accessible surface: 302.728  Positive charged surface: 171.672  Negative charged surface: 131.056  Volume: 129.125
  Hydrophobic surface: 142.093  Hydrophilic surface: 160.635
 
 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.