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PUBCHEM-ZINC02173431

 MMsINC code: MMs02881089
Type: Neutral
Formula: C11H9NO2
SMILES:   O=[N+]([O-])c1c2c(cc(cc2)C)ccc1
InChI:   InChI=1/C11H9NO2/c1-8-5-6-10-9(7-8)3-2-4-11(10)12(13)14/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.198 g/mol  logS: -4.52691  SlogP: 3.05642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166314  Sterimol/B1: 2.47639  Sterimol/B2: 2.51492  Sterimol/B3: 4.45442
  Sterimol/B4: 4.63381  Sterimol/L: 11.078 
 
 Surface and Volume Properties
  Accessible surface: 366.283  Positive charged surface: 162.991  Negative charged surface: 193.417  Volume: 176.375
  Hydrophobic surface: 291.722  Hydrophilic surface: 74.561
 
 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.