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PUBCHEM-ZINC02032104

 MMsINC code: MMs02859155
Type: Neutral
Formula: C18H11NO2
SMILES:   O=[N+]([O-])c1c2c(c3c(c4c(cc3)cccc4)cc2)ccc1
InChI:   InChI=1/C18H11NO2/c20-19(21)18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18/h1-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.291 g/mol  logS: -7.80875  SlogP: 5.0544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00240046  Sterimol/B1: 2.44026  Sterimol/B2: 2.47206  Sterimol/B3: 4.35845
  Sterimol/B4: 4.73753  Sterimol/L: 14.5448 
 
 Surface and Volume Properties
  Accessible surface: 467.369  Positive charged surface: 177.454  Negative charged surface: 256.702  Volume: 254.75
  Hydrophobic surface: 392.815  Hydrophilic surface: 74.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.