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PUBCHEM-ZINC05863482

 MMsINC code: MMs03422874
Type: Neutral
Formula: C8H11NO2
SMILES:   O(CC)c1ccc(NO)cc1
InChI:   InChI=1/C8H11NO2/c1-2-11-8-5-3-7(9-10)4-6-8/h3-6,9-10H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.181 g/mol  logS: -1.28674  SlogP: 1.8864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162983  Sterimol/B1: 2.37545  Sterimol/B2: 2.37618  Sterimol/B3: 3.37346
  Sterimol/B4: 4.16508  Sterimol/L: 12.6838 
 
 Surface and Volume Properties
  Accessible surface: 362.137  Positive charged surface: 237.002  Negative charged surface: 125.135  Volume: 153.625
  Hydrophobic surface: 247.706  Hydrophilic surface: 114.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.