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ACROSORGANICS-ZINC00063322

 MMsINC code: MMs00003617
Type: Neutral
Formula: C13H9NO2
SMILES:   O=[N+]([O-])c1cc2Cc3c(-c2cc1)cccc3
InChI:   InChI=1/C13H9NO2/c15-14(16)11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)13/h1-6,8H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.22 g/mol  logS: -5.07237  SlogP: 3.16597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00747791  Sterimol/B1: 2.3768  Sterimol/B2: 2.3803  Sterimol/B3: 3.69498
  Sterimol/B4: 4.2313  Sterimol/L: 13.5066 
 
 Surface and Volume Properties
  Accessible surface: 401.378  Positive charged surface: 179.058  Negative charged surface: 210.925  Volume: 198
  Hydrophobic surface: 320.785  Hydrophilic surface: 80.593
 
 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.