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CHEMBRIDGE-ZINC04137909

 MMsINC code: MMs00763004
Type: Neutral
Formula: C16H22FN3O3
SMILES:   Fc1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCCCCC1
InChI:   InChI=1/C16H22FN3O3/c17-13-11-16(20(21)22)15(19-7-9-23-10-8-19)12-14(13)18-5-3-1-2-4-6-18/h11-12H,1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.85 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.368 g/mol  logS: -3.57231  SlogP: 2.9509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144371  Sterimol/B1: 3.8994  Sterimol/B2: 3.94189  Sterimol/B3: 4.43634
  Sterimol/B4: 5.59267  Sterimol/L: 13.6764 
 
 Surface and Volume Properties
  Accessible surface: 535.08  Positive charged surface: 380.421  Negative charged surface: 154.659  Volume: 297.375
  Hydrophobic surface: 437.883  Hydrophilic surface: 97.197
 
 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.