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ACROSORGANICS-ZINC00035806

 MMsINC code: MMs00002884
Type: Neutral
Formula: C7H5NO4
SMILES:   OC(=O)c1cc(cnc1)C(O)=O
InChI:   InChI=1/C7H5NO4/c9-6(10)4-1-5(7(11)12)3-8-2-4/h1-3H,(H,9,10)(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.12 g/mol  logS: -0.06554  SlogP: 0.478  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.85295e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09817  Sterimol/B3: 2.94877
  Sterimol/B4: 4.62168  Sterimol/L: 11.5538 
 
 Surface and Volume Properties
  Accessible surface: 319.38  Positive charged surface: 198.495  Negative charged surface: 120.885  Volume: 137
  Hydrophobic surface: 113.341  Hydrophilic surface: 206.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00002885
ACROSORGANICS-ZINC00035806