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IBS-ZINC05426928

 MMsINC code: MMs01946456
Type: Neutral
Formula: C17H12F3NO3
SMILES:   FC(F)(F)c1noc(c1-c1ccccc1)-c1ccc(OC)cc1O
InChI:   InChI=1/C17H12F3NO3/c1-23-11-7-8-12(13(22)9-11)15-14(10-5-3-2-4-6-10)16(21-24-15)17(18,19)20/h2-9,22H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.281 g/mol  logS: -5.75069  SlogP: 5.0531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734953  Sterimol/B1: 3.27055  Sterimol/B2: 3.59532  Sterimol/B3: 4.69281
  Sterimol/B4: 6.61624  Sterimol/L: 14.082 
 
 Surface and Volume Properties
  Accessible surface: 520.416  Positive charged surface: 272.622  Negative charged surface: 247.794  Volume: 279.125
  Hydrophobic surface: 350.013  Hydrophilic surface: 170.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.