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PUBCHEM-ZINC01847839

 MMsINC code: MMs02824673
Type: Neutral
Formula: C8H9NO3
SMILES:   O(C)c1ccc(cc1[N+](=O)[O-])C
InChI:   InChI=1/C8H9NO3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.0465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: -2.69941  SlogP: 1.91182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027048  Sterimol/B1: 2.37777  Sterimol/B2: 2.51218  Sterimol/B3: 3.31203
  Sterimol/B4: 5.91573  Sterimol/L: 10.9241 
 
 Surface and Volume Properties
  Accessible surface: 349.538  Positive charged surface: 199.534  Negative charged surface: 150.004  Volume: 154
  Hydrophobic surface: 268.241  Hydrophilic surface: 81.297
 
 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.