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NCID-ZINC01870232

 MMsINC code: MMs02376031
Type: Neutral
Formula: C16H13NO2
SMILES:   o1nc(cc1-c1ccc(OC)cc1)-c1ccccc1
InChI:   InChI=1/C16H13NO2/c1-18-14-9-7-13(8-10-14)16-11-15(17-19-16)12-5-3-2-4-6-12/h2-11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.4843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.285 g/mol  logS: -4.87197  SlogP: 4.0172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00272082  Sterimol/B1: 2.3746  Sterimol/B2: 2.37549  Sterimol/B3: 3.09596
  Sterimol/B4: 5.5195  Sterimol/L: 17.1961 
 
 Surface and Volume Properties
  Accessible surface: 494.79  Positive charged surface: 279.694  Negative charged surface: 215.096  Volume: 249
  Hydrophobic surface: 454.669  Hydrophilic surface: 40.121
 
 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.