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PUBCHEM-ZINC06071520

 MMsINC code: MMs03524340
Type: Neutral
Formula: C11H9NO2
SMILES:   O=[N+]([O-])c1cc2cc(ccc2cc1)C
InChI:   InChI=1/C11H9NO2/c1-8-2-3-9-4-5-11(12(13)14)7-10(9)6-8/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0291 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: 0.00938366  Sterimol/B1: 2.10301  Sterimol/B2: 2.51212  Sterimol/B3: 3.27228
  Sterimol/B4: 5.31334  Sterimol/L: 12.4774 
 
 Surface and Volume Properties
  Accessible surface: 375.006  Positive charged surface: 162.134  Negative charged surface: 202.251  Volume: 178.375
  Hydrophobic surface: 292.941  Hydrophilic surface: 82.065
 
 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.