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PUBCHEM-ZINC03833968

 MMsINC code: MMs03077527
Type: Neutral
Formula: C9H8N2O6
SMILES:   Oc1cc(cc([N+](=O)[O-])c1NC(=O)C)C(O)=O
InChI:   InChI=1/C9H8N2O6/c1-4(12)10-8-6(11(16)17)2-5(9(14)15)3-7(8)13/h2-3,13H,1H3,(H,10,12)(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.171 g/mol  logS: -1.99201  SlogP: 0.957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338457  Sterimol/B1: 2.55985  Sterimol/B2: 2.89873  Sterimol/B3: 3.63335
  Sterimol/B4: 5.84622  Sterimol/L: 12.761 
 
 Surface and Volume Properties
  Accessible surface: 402.792  Positive charged surface: 207.074  Negative charged surface: 195.718  Volume: 189.5
  Hydrophobic surface: 155.197  Hydrophilic surface: 247.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03077528
PUBCHEM-ZINC03833968