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PUBCHEM-ZINC05166954

 MMsINC code: MMs03219278
Type: Ionized
Formula: C8H6NO4-
SMILES:   O(C(=O)C)c1cnccc1C(=O)[O-]
InChI:   InChI=1/C8H7NO4/c1-5(10)13-7-4-9-3-2-6(7)8(11)12/h2-4H,1H3,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.139 g/mol  logS: -0.71011  SlogP: -0.6296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504991  Sterimol/B1: 2.47896  Sterimol/B2: 3.29238  Sterimol/B3: 3.97882
  Sterimol/B4: 4.96163  Sterimol/L: 10.8666 
 
 Surface and Volume Properties
  Accessible surface: 345.352  Positive charged surface: 192.394  Negative charged surface: 152.958  Volume: 153.875
  Hydrophobic surface: 209.889  Hydrophilic surface: 135.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03219277
PUBCHEM-ZINC05166954