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ASINEX-ZINC02219719

 MMsINC code: MMs00265634
Type: Neutral
Formula: C17H15F6O3P
SMILES:   P(OC(C(F)(F)F)c1ccccc1)(OC(C(F)(F)F)c1ccccc1)(=O)C
InChI:   InChI=1/C17H15F6O3P/c1-27(24,25-14(16(18,19)20)12-8-4-2-5-9-12)26-15(17(21,22)23)13-10-6-3-7-11-13/h2-11,14-15H,1H3/t14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.266 g/mol  logS: -5.31316  SlogP: 6.4103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205805  Sterimol/B1: 2.29745  Sterimol/B2: 2.59102  Sterimol/B3: 5.65936
  Sterimol/B4: 8.89872  Sterimol/L: 14.1884 
 
 Surface and Volume Properties
  Accessible surface: 568.789  Positive charged surface: 251.48  Negative charged surface: 317.31  Volume: 320.75
  Hydrophobic surface: 379.529  Hydrophilic surface: 189.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.