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PUBCHEM-ZINC05863451

 MMsINC code: MMs03422863
Type: Neutral
Formula: C8H9NO2
SMILES:   O(CC)c1ccc(N=O)cc1
InChI:   InChI=1/C8H9NO2/c1-2-11-8-5-3-7(9-10)4-6-8/h3-6H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.165 g/mol  logS: -2.21941  SlogP: 2.4832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222353  Sterimol/B1: 2.37493  Sterimol/B2: 2.37628  Sterimol/B3: 3.67022
  Sterimol/B4: 3.97553  Sterimol/L: 11.9868 
 
 Surface and Volume Properties
  Accessible surface: 344.955  Positive charged surface: 184.293  Negative charged surface: 160.662  Volume: 145.25
  Hydrophobic surface: 304.757  Hydrophilic surface: 40.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.