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PUBCHEM-ZINC06039462

 MMsINC code: MMs03508411
Type: Neutral
Formula: C17H21Cl3N2O2
SMILES:   Clc1cc(Cl)c(Cl)cc1OCC(=O)NN=C1CCC(CC1)CCC
InChI:   InChI=1/C17H21Cl3N2O2/c1-2-3-11-4-6-12(7-5-11)21-22-17(23)10-24-16-9-14(19)13(18)8-15(16)20/h8-9,11H,2-7,10H2,1H3,(H,22,23)/b21-12-/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=93.1209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.726 g/mol  logS: -6.72584  SlogP: 5.4881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271953  Sterimol/B1: 2.57308  Sterimol/B2: 3.44935  Sterimol/B3: 4.30386
  Sterimol/B4: 6.99998  Sterimol/L: 20.3652 
 
 Surface and Volume Properties
  Accessible surface: 653.965  Positive charged surface: 339.141  Negative charged surface: 314.824  Volume: 343.125
  Hydrophobic surface: 563.135  Hydrophilic surface: 90.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.