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CHEMBLOCK-ZINC04709588

 MMsINC code: MMs00571969
Type: Neutral
Formula: C16H11NO3
SMILES:   O=C/1c2c(C\C\1=C\c1cc([N+](=O)[O-])ccc1)cccc2
InChI:   InChI=1/C16H11NO3/c18-16-13(10-12-5-1-2-7-15(12)16)8-11-4-3-6-14(9-11)17(19)20/h1-9H,10H2/b13-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.309 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: 0.00498887  Sterimol/B1: 2.17261  Sterimol/B2: 2.58203  Sterimol/B3: 3.13656
  Sterimol/B4: 5.93737  Sterimol/L: 16.0881 
 
 Surface and Volume Properties
  Accessible surface: 471.678  Positive charged surface: 206.563  Negative charged surface: 265.115  Volume: 243
  Hydrophobic surface: 346.561  Hydrophilic surface: 125.117
 
 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.