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PUBCHEM-ZINC00612103

 MMsINC code: MMs02713055
Type: Neutral
Formula: C12H8FNO3
SMILES:   Fc1cc(Oc2ccc([N+](=O)[O-])cc2)ccc1
InChI:   InChI=1/C12H8FNO3/c13-9-2-1-3-12(8-9)17-11-6-4-10(5-7-11)14(15)16/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.5987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.198 g/mol  logS: -4.2528  SlogP: 3.5262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110994  Sterimol/B1: 2.55018  Sterimol/B2: 3.58638  Sterimol/B3: 3.6813
  Sterimol/B4: 5.28085  Sterimol/L: 13.728 
 
 Surface and Volume Properties
  Accessible surface: 419.16  Positive charged surface: 174.966  Negative charged surface: 244.193  Volume: 198.875
  Hydrophobic surface: 337.69  Hydrophilic surface: 81.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.