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NCID-ZINC01581310

 MMsINC code: MMs02238711
Type: Neutral
Formula: C9H9NO3
SMILES:   O=C(CC)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C9H9NO3/c1-2-9(11)7-5-3-4-6-8(7)10(12)13/h3-6H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.175 g/mol  logS: -2.68915  SlogP: 2.1875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06498  Sterimol/B1: 2.78706  Sterimol/B2: 3.46998  Sterimol/B3: 3.68644
  Sterimol/B4: 5.30557  Sterimol/L: 11.3115 
 
 Surface and Volume Properties
  Accessible surface: 357.634  Positive charged surface: 175.387  Negative charged surface: 182.247  Volume: 163.75
  Hydrophobic surface: 245.896  Hydrophilic surface: 111.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.