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ASINEX-ZINC05003781

 MMsINC code: MMs00433278
Type: Neutral
Formula: C9H4F3IO4+2
SMILES:   [I+2]1(OC(=O)c2c1cccc2)OC(=O)C(F)(F)F
InChI:   InChI=1/C9H4F3IO4/c10-9(11,12)8(15)17-13-6-4-2-1-3-5(6)7(14)16-13/h1-4H/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.025 g/mol  logS: -4.36121  SlogP: 2.0027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498967  Sterimol/B1: 2.93329  Sterimol/B2: 3.59042  Sterimol/B3: 3.9969
  Sterimol/B4: 5.2846  Sterimol/L: 13.4076 
 
 Surface and Volume Properties
  Accessible surface: 424.694  Positive charged surface: 125.413  Negative charged surface: 299.281  Volume: 196.375
  Hydrophobic surface: 223.782  Hydrophilic surface: 200.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.