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ENAMINE-ZINC05722841

 MMsINC code: MMs01637091
Type: Neutral
Formula: C16H11NO3
SMILES:   O=C/1c2c(C\C\1=C\c1ccc([N+](=O)[O-])cc1)cccc2
InChI:   InChI=1/C16H11NO3/c18-16-13(10-12-3-1-2-4-15(12)16)9-11-5-7-14(8-6-11)17(19)20/h1-9H,10H2/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.268 g/mol  logS: -4.9472  SlogP: 3.41717  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00490434  Sterimol/B1: 2.19544  Sterimol/B2: 2.55831  Sterimol/B3: 2.83632
  Sterimol/B4: 6.28091  Sterimol/L: 15.9725 
 
 Surface and Volume Properties
  Accessible surface: 472.258  Positive charged surface: 207.266  Negative charged surface: 264.992  Volume: 244
  Hydrophobic surface: 347.632  Hydrophilic surface: 124.626
 
 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.