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CHEMBRIDGE-ZINC02894780

 MMsINC code: MMs00737521
Type: Ionized
Formula: C14H22Cl2NO2+
SMILES:   Clc1cc(Cl)ccc1OCCOCC[NH+](CC)CC
InChI:   InChI=1/C14H21Cl2NO2/c1-3-17(4-2)7-8-18-9-10-19-14-6-5-12(15)11-13(14)16/h5-6,11H,3-4,7-10H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.241 g/mol  logS: -3.5744  SlogP: 2.3135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184685  Sterimol/B1: 2.32749  Sterimol/B2: 4.68835  Sterimol/B3: 5.00454
  Sterimol/B4: 6.738  Sterimol/L: 14.8975 
 
 Surface and Volume Properties
  Accessible surface: 542.18  Positive charged surface: 348.166  Negative charged surface: 194.013  Volume: 296.75
  Hydrophobic surface: 491.79  Hydrophilic surface: 50.39
 
 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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MMs00737520
CHEMBRIDGE-ZINC02894780