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PUBCHEM-ZINC06512305

 MMsINC code: MMs03777058
Type: Neutral
Formula: C11H9NO2
SMILES:   O=[N+]([O-])c1ccc(cc1)C=1C=CCC=1
InChI:   InChI=1/C11H9NO2/c13-12(14)11-7-5-10(6-8-11)9-3-1-2-4-9/h1,3-8H,2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.198 g/mol  logS: -3.51411  SlogP: 2.9381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642758  Sterimol/B1: 2.37315  Sterimol/B2: 2.63048  Sterimol/B3: 3.48097
  Sterimol/B4: 4.65486  Sterimol/L: 12.5982 
 
 Surface and Volume Properties
  Accessible surface: 388.057  Positive charged surface: 195.612  Negative charged surface: 192.445  Volume: 180
  Hydrophobic surface: 267.411  Hydrophilic surface: 120.646
 
 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.