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CHEMDIV-ZINC00251642

 MMsINC code: MMs00846378
Type: Ionized
Formula: C8H6NO4-
SMILES:   O(C(=O)C)c1cc(cnc1)C(=O)[O-]
InChI:   InChI=1/C8H7NO4/c1-5(10)13-7-2-6(8(11)12)3-9-4-7/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)=30.527 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: 0.0248444  Sterimol/B1: 2.54343  Sterimol/B2: 2.94637  Sterimol/B3: 3.69507
  Sterimol/B4: 4.43651  Sterimol/L: 12.3888 
 
 Surface and Volume Properties
  Accessible surface: 358.212  Positive charged surface: 193.513  Negative charged surface: 164.699  Volume: 154.75
  Hydrophobic surface: 205.688  Hydrophilic surface: 152.524
 
 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:


MMs00846377
CHEMDIV-ZINC00251642