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PUBCHEM-ZINC06095423

 MMsINC code: MMs03541501
Type: Ionized
Formula: C8H7O4-
SMILES:   Oc1ccccc1C(O)C(=O)[O-]
InChI:   InChI=1/C8H8O4/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4,7,9-10H,(H,11,12)/p-1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.14 g/mol  logS: -1.05024  SlogP: -0.729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523752  Sterimol/B1: 2.58145  Sterimol/B2: 2.68212  Sterimol/B3: 3.13987
  Sterimol/B4: 5.26188  Sterimol/L: 10.4729 
 
 Surface and Volume Properties
  Accessible surface: 317.627  Positive charged surface: 152.839  Negative charged surface: 164.788  Volume: 144.125
  Hydrophobic surface: 183.314  Hydrophilic surface: 134.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03541500
PUBCHEM-ZINC06095423