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PUBCHEM-ZINC00300965

 MMsINC code: MMs02651822
Type: Neutral
Formula: C13H8F6O3
SMILES:   Fc1c(C(F)(F)F)c(F)c2oc(C)c(c2c1F)C(OCC)=O
InChI:   InChI=1/C13H8F6O3/c1-3-21-12(20)5-4(2)22-11-6(5)8(14)9(15)7(10(11)16)13(17,18)19/h3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.192 g/mol  logS: -5.79403  SlogP: 4.66552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559924  Sterimol/B1: 2.19569  Sterimol/B2: 2.70016  Sterimol/B3: 4.59868
  Sterimol/B4: 7.13779  Sterimol/L: 14.2292 
 
 Surface and Volume Properties
  Accessible surface: 486.277  Positive charged surface: 205.166  Negative charged surface: 275.411  Volume: 234.875
  Hydrophobic surface: 321.948  Hydrophilic surface: 164.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.