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NCID-ZINC01700536

 MMsINC code: MMs02330282
Type: Ionized
Formula: C9H6O4-2
SMILES:   O=C([O-])c1cc(ccc1)CC(=O)[O-]
InChI:   InChI=1/C9H8O4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.143 g/mol  logS: -1.90605  SlogP: -1.65753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603988  Sterimol/B1: 2.56476  Sterimol/B2: 2.9186  Sterimol/B3: 3.42867
  Sterimol/B4: 6.13929  Sterimol/L: 11.4458 
 
 Surface and Volume Properties
  Accessible surface: 348.162  Positive charged surface: 136.438  Negative charged surface: 211.724  Volume: 156.125
  Hydrophobic surface: 172.291  Hydrophilic surface: 175.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs02330281
NCID-ZINC01700536