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PUBCHEM-ZINC05514538

 MMsINC code: MMs03294077
Type: Neutral
Formula: C14H11NO2
SMILES:   o1nc(c2c1cc(OC)cc2)-c1ccccc1
InChI:   InChI=1/C14H11NO2/c1-16-11-7-8-12-13(9-11)17-15-14(12)10-5-3-2-4-6-10/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.247 g/mol  logS: -4.32347  SlogP: 3.5034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237928  Sterimol/B1: 2.4433  Sterimol/B2: 2.97399  Sterimol/B3: 3.08718
  Sterimol/B4: 5.71685  Sterimol/L: 14.4699 
 
 Surface and Volume Properties
  Accessible surface: 440.471  Positive charged surface: 251.125  Negative charged surface: 184.061  Volume: 218.25
  Hydrophobic surface: 400.017  Hydrophilic surface: 40.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.