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CHEMBRIDGE-ZINC02497469

 MMsINC code: MMs00711652
Type: Ionized
Formula: C14H20Cl2NO+
SMILES:   Clc1ccc(Cl)cc1OCCC[NH+]1CCCCC1
InChI:   InChI=1/C14H19Cl2NO/c15-12-5-6-13(16)14(11-12)18-10-4-9-17-7-2-1-3-8-17/h5-6,11H,1-4,7-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.226 g/mol  logS: -3.73326  SlogP: 2.8311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354899  Sterimol/B1: 3.25794  Sterimol/B2: 3.32643  Sterimol/B3: 4.6446
  Sterimol/B4: 5.05937  Sterimol/L: 16.7257 
 
 Surface and Volume Properties
  Accessible surface: 538.416  Positive charged surface: 336.113  Negative charged surface: 202.303  Volume: 277.75
  Hydrophobic surface: 514.05  Hydrophilic surface: 24.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00711651
CHEMBRIDGE-ZINC02497469