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PUBCHEM-ZINC01997105

 MMsINC code: MMs02839855
Type: Neutral
Formula: C7H6O3
SMILES:   o1cccc1C(=O)C(=O)C
InChI:   InChI=1/C7H6O3/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.8136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.122 g/mol  logS: -1.78007  SlogP: 1.0513  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0154542  Sterimol/B1: 2.37479  Sterimol/B2: 2.37532  Sterimol/B3: 3.34968
  Sterimol/B4: 3.66713  Sterimol/L: 10.7309 
 
 Surface and Volume Properties
  Accessible surface: 308.782  Positive charged surface: 151.771  Negative charged surface: 157.011  Volume: 127.875
  Hydrophobic surface: 229.94  Hydrophilic surface: 78.842
 
 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.