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PUBCHEM-ZINC05799334

 MMsINC code: MMs03391040
Type: Neutral
Formula: C12H11NO2
SMILES:   O(c1cc(O)ccc1)c1ccc(N)cc1
InChI:   InChI=1/C12H11NO2/c13-9-4-6-11(7-5-9)15-12-3-1-2-10(14)8-12/h1-8,14H,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.225 g/mol  logS: -2.52652  SlogP: 2.7667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989345  Sterimol/B1: 2.54166  Sterimol/B2: 3.56046  Sterimol/B3: 3.79004
  Sterimol/B4: 5.25432  Sterimol/L: 13.5358 
 
 Surface and Volume Properties
  Accessible surface: 411.443  Positive charged surface: 252.842  Negative charged surface: 158.601  Volume: 194.5
  Hydrophobic surface: 297.115  Hydrophilic surface: 114.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.