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NCID-ZINC01715466

MMsINC code: MMs02341328

Type: Ionized
Formula: C9H5NO6-2
SMILES:   O=C([O-])c1cc([N+](=O)[O-])c(cc1C)C(=O)[O-]
InChI:   InChI=1/C9H7NO6/c1-4-2-6(9(13)14)7(10(15)16)3-5(4)8(11)12/h2-3H,1H3,(H,11,12)(H,13,14)/p-2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.8904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.14 g/mol  logS: -3.10873  SlogP: -1.36978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045895  Sterimol/B1: 2.74172  Sterimol/B2: 2.92649  Sterimol/B3: 3.29943
  Sterimol/B4: 6.01253  Sterimol/L: 10.5105 
 
 Surface and Volume Properties
  Accessible surface: 375.034  Positive charged surface: 113.964  Negative charged surface: 261.07  Volume: 174.25
  Hydrophobic surface: 139.283  Hydrophilic surface: 235.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs02341327
NCID-ZINC01715466