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PUBCHEM-ZINC04654673

 MMsINC code: MMs03147236
Type: Ionized
Formula: C8H5O5-
SMILES:   Oc1cc(cc(O)c1)C(=O)C(=O)[O-]
InChI:   InChI=1/C8H6O5/c9-5-1-4(2-6(10)3-5)7(11)8(12)13/h1-3,9-10H,(H,12,13)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.123 g/mol  logS: -1.22218  SlogP: -0.9696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159187  Sterimol/B1: 2.48962  Sterimol/B2: 2.5501  Sterimol/B3: 2.73693
  Sterimol/B4: 5.86684  Sterimol/L: 10.9296 
 
 Surface and Volume Properties
  Accessible surface: 336.272  Positive charged surface: 148.636  Negative charged surface: 187.636  Volume: 147.625
  Hydrophobic surface: 112.577  Hydrophilic surface: 223.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs03147235
PUBCHEM-ZINC04654673