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NANOSIN-ZINC04588803

 MMsINC code: MMs02207988
Type: Neutral
Formula: C22H14FNO2
SMILES:   Fc1cc(ccc1)\C=C/1\N=C(OC\1=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C22H14FNO2/c23-19-8-4-5-15(13-19)14-20-22(25)26-21(24-20)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-14H/b20-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.357 g/mol  logS: -7.77837  SlogP: 4.8372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000260244  Sterimol/B1: 2.18572  Sterimol/B2: 2.21109  Sterimol/B3: 3.97477
  Sterimol/B4: 7.23521  Sterimol/L: 18.7036 
 
 Surface and Volume Properties
  Accessible surface: 589.484  Positive charged surface: 261.484  Negative charged surface: 316.929  Volume: 324.125
  Hydrophobic surface: 511.523  Hydrophilic surface: 77.961
 
 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.