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ALFAAESAR-ZINC01596350

 MMsINC code: MMs00021443
Type: Neutral
Formula: C9H9NO3
SMILES:   O=C(Cc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C9H9NO3/c1-7(11)6-8-2-4-9(5-3-8)10(12)13/h2-5H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.175 g/mol  logS: -2.54885  SlogP: 1.72627  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0637048  Sterimol/B1: 2.82709  Sterimol/B2: 3.32934  Sterimol/B3: 3.61717
  Sterimol/B4: 3.61872  Sterimol/L: 12.2944 
 
 Surface and Volume Properties
  Accessible surface: 371.625  Positive charged surface: 181.855  Negative charged surface: 189.77  Volume: 164.125
  Hydrophobic surface: 256.45  Hydrophilic surface: 115.175
 
 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.