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PUBCHEM-ZINC06567678

 MMsINC code: MMs03801661
Type: Neutral
Formula: C15H16Cl2NO2+
SMILES:   Clc1cc(Cl)ccc1OCCOCC[n+]1ccccc1
InChI:   InChI=1/C15H16Cl2NO2/c16-13-4-5-15(14(17)12-13)20-11-10-19-9-8-18-6-2-1-3-7-18/h1-7,12H,8-11H2/q+1

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Potential Energy
Epot(MMFF94)=76.5121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.204 g/mol  logS: -3.4523  SlogP: 3.6429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033462  Sterimol/B1: 3.27738  Sterimol/B2: 3.41508  Sterimol/B3: 4.1297
  Sterimol/B4: 4.56497  Sterimol/L: 19.1612 
 
 Surface and Volume Properties
  Accessible surface: 578.872  Positive charged surface: 331.702  Negative charged surface: 247.171  Volume: 286.25
  Hydrophobic surface: 539.333  Hydrophilic surface: 39.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.