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PUBCHEM-ZINC06392132

 MMsINC code: MMs03703418
Type: Neutral
Formula: C8H9NO2
SMILES:   O(Cc1cc(N)ccc1)C=O
InChI:   InChI=1/C8H9NO2/c9-8-3-1-2-7(4-8)5-11-6-10/h1-4,6H,5,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.165 g/mol  logS: -1.38377  SlogP: 1.2082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578647  Sterimol/B1: 2.49907  Sterimol/B2: 2.7969  Sterimol/B3: 3.23685
  Sterimol/B4: 5.63516  Sterimol/L: 11.2462 
 
 Surface and Volume Properties
  Accessible surface: 348.542  Positive charged surface: 218.068  Negative charged surface: 130.474  Volume: 149
  Hydrophobic surface: 198.095  Hydrophilic surface: 150.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.