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ASINEX-ZINC00296608

 MMsINC code: MMs00112332
Type: Neutral
Formula: C20H12FNO2
SMILES:   Fc1cc(ccc1)\C=C\1/N=C(OC/1=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H12FNO2/c21-17-7-3-4-13(10-17)11-18-20(23)24-19(22-18)16-9-8-14-5-1-2-6-15(14)12-16/h1-12H/b18-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.9691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.319 g/mol  logS: -7.22987  SlogP: 4.3234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118567  Sterimol/B1: 2.68334  Sterimol/B2: 2.84791  Sterimol/B3: 3.9406
  Sterimol/B4: 4.45723  Sterimol/L: 18.399 
 
 Surface and Volume Properties
  Accessible surface: 540.213  Positive charged surface: 268.473  Negative charged surface: 262.615  Volume: 289
  Hydrophobic surface: 474.778  Hydrophilic surface: 65.435
 
 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.