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PUBCHEM-ZINC03871029

 MMsINC code: MMs03080139
Type: Neutral
Formula: C6H5NO4
SMILES:   O=C1C=C(N(O)O)C=CC1=O
InChI:   InChI=1/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H

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Potential Energy
Epot(MMFF94)=44.8597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.109 g/mol  logS: -0.77741  SlogP: -0.3413  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.81359e-07  Sterimol/B1: 2.09726  Sterimol/B2: 2.09736  Sterimol/B3: 2.45675
  Sterimol/B4: 5.34119  Sterimol/L: 10.1532 
 
 Surface and Volume Properties
  Accessible surface: 305.317  Positive charged surface: 141.152  Negative charged surface: 164.165  Volume: 125.25
  Hydrophobic surface: 117.249  Hydrophilic surface: 188.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.