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ACROSORGANICS-ZINC01504386

 MMsINC code: MMs00008804
Type: Neutral
Formula: C18H13NO2
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C18H13NO2/c20-19(21)18-12-10-17(11-13-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.307 g/mol  logS: -7.02787  SlogP: 4.9288  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.69327e-07  Sterimol/B1: 2.10206  Sterimol/B2: 2.10232  Sterimol/B3: 3.6281
  Sterimol/B4: 3.62841  Sterimol/L: 17.7396 
 
 Surface and Volume Properties
  Accessible surface: 509.016  Positive charged surface: 188.777  Negative charged surface: 298.096  Volume: 269.625
  Hydrophobic surface: 426.207  Hydrophilic surface: 82.809
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.