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APOLLO-ZINC02580679

 MMsINC code: MMs00055415
Type: Ionized
Formula: C7H2F2NO4-
SMILES:   Fc1cc([N+](=O)[O-])c(F)cc1C(=O)[O-]
InChI:   InChI=1/C7H3F2NO4/c8-4-2-6(10(13)14)5(9)1-3(4)7(11)12/h1-2H,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.092 g/mol  logS: -2.99492  SlogP: 0.2365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168491  Sterimol/B1: 2.40252  Sterimol/B2: 2.57027  Sterimol/B3: 2.6383
  Sterimol/B4: 5.07734  Sterimol/L: 10.5898 
 
 Surface and Volume Properties
  Accessible surface: 328.409  Positive charged surface: 90.8123  Negative charged surface: 237.597  Volume: 139.25
  Hydrophobic surface: 158.037  Hydrophilic surface: 170.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00055414
APOLLO-ZINC02580679