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CHEMBRIDGE-ZINC04754625

 MMsINC code: MMs00784301
Type: Neutral
Formula: C10H11FN2O3
SMILES:   Fc1cc([N+](=O)[O-])ccc1N1CCOCC1
InChI:   InChI=1/C10H11FN2O3/c11-9-7-8(13(14)15)1-2-10(9)12-3-5-16-6-4-12/h1-2,7H,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.207 g/mol  logS: -2.68898  SlogP: 1.5705  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13729  Sterimol/B1: 2.46244  Sterimol/B2: 3.44817  Sterimol/B3: 3.74064
  Sterimol/B4: 5.23388  Sterimol/L: 12.5803 
 
 Surface and Volume Properties
  Accessible surface: 405.276  Positive charged surface: 239.191  Negative charged surface: 166.085  Volume: 192.5
  Hydrophobic surface: 298.954  Hydrophilic surface: 106.322
 
 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.