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PUBCHEM-ZINC05673303

 MMsINC code: MMs03342989
Type: Neutral
Formula: C9H14Cl3NO
SMILES:   ClC(Cl)(Cl)C(=O)N1CC(CC(C1)C)C
InChI:   InChI=1/C9H14Cl3NO/c1-6-3-7(2)5-13(4-6)8(14)9(10,11)12/h6-7H,3-5H2,1-2H3/t6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.576 g/mol  logS: -3.22257  SlogP: 3.281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152873  Sterimol/B1: 1.969  Sterimol/B2: 3.40471  Sterimol/B3: 3.52474
  Sterimol/B4: 7.25578  Sterimol/L: 11.6837 
 
 Surface and Volume Properties
  Accessible surface: 418.043  Positive charged surface: 195.861  Negative charged surface: 222.182  Volume: 216.125
  Hydrophobic surface: 193.407  Hydrophilic surface: 224.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.