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NCID-ZINC01623439

 MMsINC code: MMs02270772
Type: Neutral
Formula: C11H7ClF6O
SMILES:   Clc1cc(ccc1)C(O)C=C(C(F)(F)F)C(F)(F)F
InChI:   InChI=1/C11H7ClF6O/c12-7-3-1-2-6(4-7)8(19)5-9(10(13,14)15)11(16,17)18/h1-5,8,19H/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.617 g/mol  logS: -4.57158  SlogP: 5.3597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154185  Sterimol/B1: 2.48606  Sterimol/B2: 3.31044  Sterimol/B3: 4.19843
  Sterimol/B4: 5.8652  Sterimol/L: 12.0355 
 
 Surface and Volume Properties
  Accessible surface: 436.756  Positive charged surface: 114.412  Negative charged surface: 322.344  Volume: 213
  Hydrophobic surface: 217.585  Hydrophilic surface: 219.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.