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IBS-ZINC05424261

 MMsINC code: MMs01946102
Type: Neutral
Formula: C17H12F3NO4
SMILES:   FC(F)(F)c1noc(c1-c1ccc(OC)cc1)-c1ccc(O)cc1O
InChI:   InChI=1/C17H12F3NO4/c1-24-11-5-2-9(3-6-11)14-15(25-21-16(14)17(18,19)20)12-7-4-10(22)8-13(12)23/h2-8,22-23H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.28 g/mol  logS: -5.38874  SlogP: 4.7587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842993  Sterimol/B1: 2.8601  Sterimol/B2: 3.10183  Sterimol/B3: 4.15206
  Sterimol/B4: 9.15082  Sterimol/L: 13.4919 
 
 Surface and Volume Properties
  Accessible surface: 536.402  Positive charged surface: 291.626  Negative charged surface: 244.776  Volume: 284.125
  Hydrophobic surface: 315.754  Hydrophilic surface: 220.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.