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CHEMBRIDGE-ZINC02902686

 MMsINC code: MMs00739507
Type: Ionized
Formula: C13H18Cl2NO+
SMILES:   Clc1cc(Cl)ccc1OCCC[NH+]1CCCC1
InChI:   InChI=1/C13H17Cl2NO/c14-11-4-5-13(12(15)10-11)17-9-3-8-16-6-1-2-7-16/h4-5,10H,1-3,6-9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.199 g/mol  logS: -3.53149  SlogP: 2.441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380844  Sterimol/B1: 2.48807  Sterimol/B2: 2.97051  Sterimol/B3: 3.45859
  Sterimol/B4: 6.21427  Sterimol/L: 17.2787 
 
 Surface and Volume Properties
  Accessible surface: 519.7  Positive charged surface: 317.582  Negative charged surface: 202.118  Volume: 262
  Hydrophobic surface: 492.132  Hydrophilic surface: 27.568
 
 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:


MMs00739506
CHEMBRIDGE-ZINC02902686