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PUBCHEM-ZINC05973154

 MMsINC code: MMs03468643
Type: Neutral
Formula: C17H23Cl2N2O+
SMILES:   Clc1cc(Cl)ccc1C(O)(CCCCCC)C[n+]1cc[nH]c1
InChI:   InChI=1/C17H22Cl2N2O/c1-2-3-4-5-8-17(22,12-21-10-9-20-13-21)15-7-6-14(18)11-16(15)19/h6-7,9-11,13,22H,2-5,8,12H2,1H3/p+1/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.29 g/mol  logS: -5.48252  SlogP: 5.0451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868671  Sterimol/B1: 3.9009  Sterimol/B2: 4.13  Sterimol/B3: 4.87119
  Sterimol/B4: 6.06045  Sterimol/L: 16.6692 
 
 Surface and Volume Properties
  Accessible surface: 582.534  Positive charged surface: 389.204  Negative charged surface: 193.329  Volume: 323.875
  Hydrophobic surface: 444.909  Hydrophilic surface: 137.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.