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PUBCHEM-ZINC06091047

 MMsINC code: MMs03537014
Type: Ionized
Formula: C7H3NO6-2
SMILES:   OC(=O)c1[nH]c(cc1C(=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)/p-2

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Potential Energy
Epot(MMFF94)=15.6007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.102 g/mol  logS: -0.56304  SlogP: -2.5601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181157  Sterimol/B1: 2.39822  Sterimol/B2: 2.65774  Sterimol/B3: 3.93644
  Sterimol/B4: 5.10872  Sterimol/L: 10.4876 
 
 Surface and Volume Properties
  Accessible surface: 336.524  Positive charged surface: 121.577  Negative charged surface: 214.947  Volume: 144.125
  Hydrophobic surface: 34.6927  Hydrophilic surface: 301.8313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs03537013
PUBCHEM-ZINC06091047