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PUBCHEM-ZINC05782756

 MMsINC code: MMs03384046
Type: Neutral
Formula: C11H9NO2
SMILES:   O=[N+]([O-])c1cc2c(cc1)c(ccc2)C
InChI:   InChI=1/C11H9NO2/c1-8-3-2-4-9-7-10(12(13)14)5-6-11(8)9/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.6568 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: 0.0114841  Sterimol/B1: 2.10358  Sterimol/B2: 2.24601  Sterimol/B3: 2.51219
  Sterimol/B4: 6.26488  Sterimol/L: 11.3917 
 
 Surface and Volume Properties
  Accessible surface: 370.01  Positive charged surface: 159.919  Negative charged surface: 199.47  Volume: 178.25
  Hydrophobic surface: 287.716  Hydrophilic surface: 82.294
 
 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.