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PUBCHEM-ZINC06524412

 MMsINC code: MMs03782488
Type: Neutral
Formula: C14H8Cl2F3NO2
SMILES:   Clc1cc(Cl)cc2c1NC(OC2(C#CC1CC1)C(F)(F)F)=O
InChI:   InChI=1/C14H8Cl2F3NO2/c15-8-5-9-11(10(16)6-8)20-12(21)22-13(9,14(17,18)19)4-3-7-1-2-7/h5-7H,1-2H2,(H,20,21)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.123 g/mol  logS: -6.51521  SlogP: 5.45791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129486  Sterimol/B1: 3.6977  Sterimol/B2: 3.95851  Sterimol/B3: 4.64002
  Sterimol/B4: 6.78755  Sterimol/L: 14.1569 
 
 Surface and Volume Properties
  Accessible surface: 511.522  Positive charged surface: 175.379  Negative charged surface: 336.143  Volume: 264.375
  Hydrophobic surface: 308.39  Hydrophilic surface: 203.132
 
 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.