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MAYBRIDGE-ZINC01048956

 MMsINC code: MMs02157751
Type: Neutral
Formula: C13H8Cl2F3NO3
SMILES:   Clc1cccc(Cl)c1-c1noc(C)c1C(OCC(F)(F)F)=O
InChI:   InChI=1/C13H8Cl2F3NO3/c1-6-9(12(20)21-5-13(16,17)18)11(19-22-6)10-7(14)3-2-4-8(10)15/h2-4H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.111 g/mol  logS: -5.6731  SlogP: 5.09582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198037  Sterimol/B1: 2.52991  Sterimol/B2: 4.61462  Sterimol/B3: 4.74361
  Sterimol/B4: 8.57624  Sterimol/L: 11.4139 
 
 Surface and Volume Properties
  Accessible surface: 514.022  Positive charged surface: 164.919  Negative charged surface: 349.103  Volume: 262.125
  Hydrophobic surface: 364.646  Hydrophilic surface: 149.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.