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PUBCHEM-ZINC04654786

 MMsINC code: MMs03147373
Type: Ionized
Formula: C7H5NO4-2
SMILES:   O=C([O-])c1c[nH]c(C(=O)[O-])c1C
InChI:   InChI=1/C7H7NO4/c1-3-4(6(9)10)2-8-5(3)7(11)12/h2,8H,1H3,(H,9,10)(H,11,12)/p-2

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Potential Energy
Epot(MMFF94)=31.4456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.12 g/mol  logS: -0.60119  SlogP: -1.94988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287284  Sterimol/B1: 1.969  Sterimol/B2: 2.09769  Sterimol/B3: 2.49698
  Sterimol/B4: 6.13018  Sterimol/L: 10.3213 
 
 Surface and Volume Properties
  Accessible surface: 319.286  Positive charged surface: 135.977  Negative charged surface: 183.31  Volume: 137.125
  Hydrophobic surface: 91.7615  Hydrophilic surface: 227.5245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03147372
PUBCHEM-ZINC04654786