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CHEMBRIDGE-ZINC04841494

 MMsINC code: MMs00798699
Type: Neutral
Formula: C12H7F2NO3
SMILES:   Fc1cc(F)ccc1-c1oc(cc1)\C=C\[N+](=O)[O-]
InChI:   InChI=1/C12H7F2NO3/c13-8-1-3-10(11(14)7-8)12-4-2-9(18-12)5-6-15(16)17/h1-7H/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.188 g/mol  logS: -5.12843  SlogP: 3.4722  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0434023  Sterimol/B1: 2.20811  Sterimol/B2: 2.83225  Sterimol/B3: 3.50893
  Sterimol/B4: 5.97042  Sterimol/L: 14.6794 
 
 Surface and Volume Properties
  Accessible surface: 444.251  Positive charged surface: 188.916  Negative charged surface: 255.335  Volume: 208.5
  Hydrophobic surface: 349.782  Hydrophilic surface: 94.469
 
 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.