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ASINEX-ZINC00332084

 MMsINC code: MMs00119767
Type: Neutral
Formula: C17H12FNO2
SMILES:   Fc1cc(ccc1)\C=C\1/N=C(OC/1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H12FNO2/c1-11-5-7-13(8-6-11)16-19-15(17(20)21-16)10-12-3-2-4-14(18)9-12/h2-10H,1H3/b15-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.286 g/mol  logS: -5.82591  SlogP: 3.47862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150355  Sterimol/B1: 2.64129  Sterimol/B2: 2.70087  Sterimol/B3: 3.73409
  Sterimol/B4: 4.02004  Sterimol/L: 17.2188 
 
 Surface and Volume Properties
  Accessible surface: 509.723  Positive charged surface: 268.781  Negative charged surface: 240.942  Volume: 262
  Hydrophobic surface: 444.622  Hydrophilic surface: 65.101
 
 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.