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PUBCHEM-ZINC06524930

 MMsINC code: MMs03782976
Type: Neutral
Formula: C6H5NO4
SMILES:   Oc1[n+]([O-])cc(cc1)C(O)=O
InChI:   InChI=1/C6H5NO4/c8-5-2-1-4(6(9)10)3-7(5)11/h1-3,8H,(H,9,10)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.109 g/mol  logS: -0.37874  SlogP: -0.2762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00771909  Sterimol/B1: 2.12065  Sterimol/B2: 2.18721  Sterimol/B3: 2.46226
  Sterimol/B4: 5.57729  Sterimol/L: 10.3204 
 
 Surface and Volume Properties
  Accessible surface: 305.374  Positive charged surface: 146.986  Negative charged surface: 158.388  Volume: 125.25
  Hydrophobic surface: 121.458  Hydrophilic surface: 183.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03782977
PUBCHEM-ZINC06524930