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ENAMINE-ZINC05105041

 MMsINC code: MMs01586429
Type: Neutral
Formula: C17H13NO3
SMILES:   O=C/1c2c(CC\C\1=C\c1ccccc1[N+](=O)[O-])cccc2
InChI:   InChI=1/C17H13NO3/c19-17-14(10-9-12-5-1-3-7-15(12)17)11-13-6-2-4-8-16(13)18(20)21/h1-8,11H,9-10H2/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.295 g/mol  logS: -5.14257  SlogP: 3.80727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0940671  Sterimol/B1: 2.91198  Sterimol/B2: 3.4129  Sterimol/B3: 4.44838
  Sterimol/B4: 5.02224  Sterimol/L: 14.5295 
 
 Surface and Volume Properties
  Accessible surface: 485.582  Positive charged surface: 235.766  Negative charged surface: 249.817  Volume: 259
  Hydrophobic surface: 379.303  Hydrophilic surface: 106.279
 
 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.