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CHEMBRIDGE-ZINC00457971

 MMsINC code: MMs00621765
Type: Neutral
Formula: C9H7ClF3NO2
SMILES:   Clc1cc(NC(=O)C(F)(F)F)c(OC)cc1
InChI:   InChI=1/C9H7ClF3NO2/c1-16-7-3-2-5(10)4-6(7)14-8(15)9(11,12)13/h2-4H,1H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.607 g/mol  logS: -3.45463  SlogP: 3.2693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351271  Sterimol/B1: 2.4285  Sterimol/B2: 2.571  Sterimol/B3: 2.88776
  Sterimol/B4: 8.48149  Sterimol/L: 11.036 
 
 Surface and Volume Properties
  Accessible surface: 415.625  Positive charged surface: 171.758  Negative charged surface: 243.867  Volume: 188.625
  Hydrophobic surface: 258.112  Hydrophilic surface: 157.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.