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ALFAAESAR-ZINC01680683

 MMsINC code: MMs00021785
Type: Neutral
Formula: C8H9NO2
SMILES:   O=[N+]([O-])c1ccccc1CC
InChI:   InChI=1/C8H9NO2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.165 g/mol  logS: -2.8508  SlogP: 2.15717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102419  Sterimol/B1: 2.2067  Sterimol/B2: 3.49957  Sterimol/B3: 3.50852
  Sterimol/B4: 5.4437  Sterimol/L: 10.0256 
 
 Surface and Volume Properties
  Accessible surface: 324.991  Positive charged surface: 160.413  Negative charged surface: 164.578  Volume: 145.5
  Hydrophobic surface: 242.016  Hydrophilic surface: 82.975
 
 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.