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PUBCHEM-ZINC05996782

 MMsINC code: MMs03480797
Type: Neutral
Formula: C7H6O4
SMILES:   o1cccc1C(=O)C(OC)=O
InChI:   InChI=1/C7H6O4/c1-10-7(9)6(8)5-3-2-4-11-5/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.121 g/mol  logS: -1.84953  SlogP: 0.6353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116013  Sterimol/B1: 2.37473  Sterimol/B2: 2.37538  Sterimol/B3: 3.50945
  Sterimol/B4: 4.0728  Sterimol/L: 12.0268 
 
 Surface and Volume Properties
  Accessible surface: 327.74  Positive charged surface: 188.409  Negative charged surface: 139.331  Volume: 134.875
  Hydrophobic surface: 239.207  Hydrophilic surface: 88.533
 
 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.