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PUBCHEM-ZINC05166954

 MMsINC code: MMs03219277
Type: Neutral
Formula: C8H7NO4
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.147 g/mol  logS: -0.44966  SlogP: 0.7051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498538  Sterimol/B1: 2.58663  Sterimol/B2: 3.12552  Sterimol/B3: 4.15159
  Sterimol/B4: 5.14069  Sterimol/L: 10.7455 
 
 Surface and Volume Properties
  Accessible surface: 356.219  Positive charged surface: 229.635  Negative charged surface: 126.584  Volume: 155.375
  Hydrophobic surface: 218.913  Hydrophilic surface: 137.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03219278
PUBCHEM-ZINC05166954