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CHEMBRIDGE-ZINC02863321

 MMsINC code: MMs00728813
Type: Neutral
Formula: C12H10ClF6NO2
SMILES:   Clc1cc(NC(=O)CC(O)(C(F)(F)F)C(F)(F)F)c(cc1)C
InChI:   InChI=1/C12H10ClF6NO2/c1-6-2-3-7(13)4-8(6)20-9(21)5-10(22,11(14,15)16)12(17,18)19/h2-4,22H,5H2,1H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.658 g/mol  logS: -4.32709  SlogP: 4.67252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829063  Sterimol/B1: 1.969  Sterimol/B2: 3.40595  Sterimol/B3: 3.54509
  Sterimol/B4: 8.03919  Sterimol/L: 13.5898 
 
 Surface and Volume Properties
  Accessible surface: 486.169  Positive charged surface: 168.155  Negative charged surface: 318.015  Volume: 247.5
  Hydrophobic surface: 269.549  Hydrophilic surface: 216.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.