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PUBCHEM-ZINC06091047

 MMsINC code: MMs03537013
Type: Neutral
Formula: C7H5NO6
SMILES:   OC(=O)c1cc([nH]c1C(O)=O)C(O)=O
InChI:   InChI=1/C7H5NO6/c9-5(10)2-1-3(6(11)12)8-4(2)7(13)14/h1,8H,(H,9,10)(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=6.31646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.118 g/mol  logS: -0.04214  SlogP: 0.1093  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.01031e-07  Sterimol/B1: 2.09702  Sterimol/B2: 2.09823  Sterimol/B3: 3.18681
  Sterimol/B4: 6.29405  Sterimol/L: 10.8259 
 
 Surface and Volume Properties
  Accessible surface: 350.784  Positive charged surface: 190.651  Negative charged surface: 160.133  Volume: 149.375
  Hydrophobic surface: 38.9072  Hydrophilic surface: 311.8768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  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


MMs03537014
PUBCHEM-ZINC06091047