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NCID-ZINC01613506

 MMsINC code: MMs02263636
Type: Neutral
Formula: C6H4O3
SMILES:   o1c(ccc1C=O)C=O
InChI:   InChI=1/C6H4O3/c7-3-5-1-2-6(4-8)9-5/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.095 g/mol  logS: -1.30159  SlogP: 0.9046  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.75655e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09814  Sterimol/B3: 2.35236
  Sterimol/B4: 4.73378  Sterimol/L: 9.56872 
 
 Surface and Volume Properties
  Accessible surface: 283.766  Positive charged surface: 158.53  Negative charged surface: 125.236  Volume: 110.875
  Hydrophobic surface: 139.926  Hydrophilic surface: 143.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.