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NCID-ZINC01715583

 MMsINC code: MMs02341415
Type: Neutral
Formula: C9H7NO6
SMILES:   OC(=O)c1c(N)c(ccc1C(O)=O)C(O)=O
InChI:   InChI=1/C9H7NO6/c10-6-4(8(13)14)2-1-3(7(11)12)5(6)9(15)16/h1-2H,10H2,(H,11,12)(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=53.8064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.156 g/mol  logS: -1.01396  SlogP: 0.3634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251934  Sterimol/B1: 2.49303  Sterimol/B2: 2.72451  Sterimol/B3: 3.01414
  Sterimol/B4: 6.16204  Sterimol/L: 11.5117 
 
 Surface and Volume Properties
  Accessible surface: 380.854  Positive charged surface: 216.41  Negative charged surface: 164.444  Volume: 175.875
  Hydrophobic surface: 85.8005  Hydrophilic surface: 295.0535
 
 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


MMs02341416
NCID-ZINC01715583