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ALFAAESAR-ZINC00155365

 MMsINC code: MMs00020002
Type: Neutral
Formula: C7H5NO4
SMILES:   Oc1cc(C=O)c([N+](=O)[O-])cc1
InChI:   InChI=1/C7H5NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-4,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.12 g/mol  logS: -1.81927  SlogP: 1.1129  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0202642  Sterimol/B1: 2.24007  Sterimol/B2: 2.62014  Sterimol/B3: 2.90772
  Sterimol/B4: 5.88194  Sterimol/L: 9.77175 
 
 Surface and Volume Properties
  Accessible surface: 318.873  Positive charged surface: 145.187  Negative charged surface: 173.686  Volume: 136.125
  Hydrophobic surface: 133.81  Hydrophilic surface: 185.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.