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IFLAB-ZINC01719157

 MMsINC code: MMs01985277
Type: Neutral
Formula: C8H7NO5
SMILES:   OC(O)C(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H7NO5/c10-7(8(11)12)5-1-3-6(4-2-5)9(13)14/h1-4,8,11-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.146 g/mol  logS: -1.95567  SlogP: 0.0882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356019  Sterimol/B1: 2.51873  Sterimol/B2: 2.70645  Sterimol/B3: 2.96903
  Sterimol/B4: 5.17194  Sterimol/L: 12.5518 
 
 Surface and Volume Properties
  Accessible surface: 360.53  Positive charged surface: 164.757  Negative charged surface: 195.774  Volume: 160.125
  Hydrophobic surface: 148.327  Hydrophilic surface: 212.203
 
 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: no related molecules available.