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PUBCHEM-ZINC05846480

 MMsINC code: MMs03413936
Type: Ionized
Formula: C15H22Cl2NO2+
SMILES:   Clc1cc(Cl)ccc1OCC1(COC1)C[NH+](CC)CC
InChI:   InChI=1/C15H21Cl2NO2/c1-3-18(4-2)8-15(9-19-10-15)11-20-14-6-5-12(16)7-13(14)17/h5-7H,3-4,8-11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.252 g/mol  logS: -3.67413  SlogP: 2.3135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173362  Sterimol/B1: 2.21714  Sterimol/B2: 3.23267  Sterimol/B3: 6.64098
  Sterimol/B4: 6.74092  Sterimol/L: 14.6975 
 
 Surface and Volume Properties
  Accessible surface: 554.473  Positive charged surface: 275.232  Negative charged surface: 230.961  Volume: 308.75
  Hydrophobic surface: 453.712  Hydrophilic surface: 100.761
 
 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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Parent related molecule:


MMs03413935
PUBCHEM-ZINC05846480