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NCID-ZINC01701566

 MMsINC code: MMs02331104
Type: Neutral
Formula: C8H8FNO3
SMILES:   Fc1cc([N+](=O)[O-])cc(OCC)c1
InChI:   InChI=1/C8H8FNO3/c1-2-13-8-4-6(9)3-7(5-8)10(11)12/h3-5H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.154 g/mol  logS: -2.84768  SlogP: 2.1326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201561  Sterimol/B1: 2.37532  Sterimol/B2: 2.37606  Sterimol/B3: 3.70637
  Sterimol/B4: 5.2195  Sterimol/L: 12.4912 
 
 Surface and Volume Properties
  Accessible surface: 361.867  Positive charged surface: 171.497  Negative charged surface: 190.37  Volume: 157
  Hydrophobic surface: 249.652  Hydrophilic surface: 112.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.