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CHEMBLOCK-ZINC04603059

 MMsINC code: MMs00561452
Type: Ionized
Formula: C16H16Cl4NO2+
SMILES:   Clc1cc(Cl)ccc1OCC[NH2+]CCOc1ccc(Cl)cc1Cl
InChI:   InChI=1/C16H15Cl4NO2/c17-11-1-3-15(13(19)9-11)22-7-5-21-6-8-23-16-4-2-12(18)10-14(16)20/h1-4,9-10,21H,5-8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.121 g/mol  logS: -5.95969  SlogP: 4.3214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109088  Sterimol/B1: 3.99976  Sterimol/B2: 4.27535  Sterimol/B3: 5.39233
  Sterimol/B4: 6.18366  Sterimol/L: 16.7766 
 
 Surface and Volume Properties
  Accessible surface: 629.633  Positive charged surface: 284.01  Negative charged surface: 345.624  Volume: 335
  Hydrophobic surface: 610.707  Hydrophilic surface: 18.926
 
 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:


MMs00561451
CHEMBLOCK-ZINC04603059