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PUBCHEM-ZINC05537932

 MMsINC code: MMs03301580
Type: Neutral
Formula: C14H11NO2
SMILES:   o1nc(c2c1cc(cc2)-c1ccc(O)cc1)C
InChI:   InChI=1/C14H11NO2/c1-9-13-7-4-11(8-14(13)17-15-9)10-2-5-12(16)6-3-10/h2-8,16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.0816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.247 g/mol  logS: -4.25573  SlogP: 3.50882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0063576  Sterimol/B1: 2.08049  Sterimol/B2: 2.50786  Sterimol/B3: 3.22841
  Sterimol/B4: 4.52991  Sterimol/L: 15.0641 
 
 Surface and Volume Properties
  Accessible surface: 432.348  Positive charged surface: 212.712  Negative charged surface: 203.665  Volume: 215.75
  Hydrophobic surface: 353.702  Hydrophilic surface: 78.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.