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PUBCHEM-ZINC02504553

 MMsINC code: MMs02890076
Type: Neutral
Formula: C10H9NO6
SMILES:   O(C(=O)c1cc(cc([N+](=O)[O-])c1)C(O)=O)CC
InChI:   InChI=1/C10H9NO6/c1-2-17-10(14)7-3-6(9(12)13)4-8(5-7)11(15)16/h3-5H,2H2,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.183 g/mol  logS: -2.85345  SlogP: 1.4697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115599  Sterimol/B1: 2.37514  Sterimol/B2: 2.37559  Sterimol/B3: 4.77317
  Sterimol/B4: 5.276  Sterimol/L: 14.1679 
 
 Surface and Volume Properties
  Accessible surface: 438.85  Positive charged surface: 226.007  Negative charged surface: 212.842  Volume: 200.125
  Hydrophobic surface: 198.062  Hydrophilic surface: 240.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02890077
PUBCHEM-ZINC02504553