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PUBCHEM-ZINC05424139

 MMsINC code: MMs03265715
Type: Tautomer
Formula: C7H6O3
SMILES:   OC1=CC(=O)C(=CC1=O)C
InChI:   InChI=1/C7H6O3/c1-4-2-6(9)7(10)3-5(4)8/h2-3,10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.122 g/mol  logS: -1.10475  SlogP: 0.5264  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0225674  Sterimol/B1: 2.09914  Sterimol/B2: 2.51205  Sterimol/B3: 3.89763
  Sterimol/B4: 4.38837  Sterimol/L: 9.48358 
 
 Surface and Volume Properties
  Accessible surface: 299.768  Positive charged surface: 152.094  Negative charged surface: 147.674  Volume: 124.25
  Hydrophobic surface: 162.389  Hydrophilic surface: 137.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03265714
PUBCHEM-ZINC05424139