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APOLLO-ZINC02243123

 MMsINC code: MMs00051100
Type: Neutral
Formula: C6H3F2NO3
SMILES:   Fc1cc([N+](=O)[O-])c(O)cc1F
InChI:   InChI=1/C6H3F2NO3/c7-3-1-5(9(11)12)6(10)2-4(3)8/h1-2,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.09 g/mol  logS: -2.40312  SlogP: 1.5786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112952  Sterimol/B1: 2.11549  Sterimol/B2: 2.24643  Sterimol/B3: 2.52293
  Sterimol/B4: 5.18522  Sterimol/L: 9.58203 
 
 Surface and Volume Properties
  Accessible surface: 300.225  Positive charged surface: 109.334  Negative charged surface: 190.891  Volume: 123.375
  Hydrophobic surface: 180.11  Hydrophilic surface: 120.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.