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ASINEX-ZINC02224145

 MMsINC code: MMs00265736
Type: Ionized
Formula: C8H10Cl2NO+
SMILES:   Clc1cc(Cl)ccc1OCC[NH3+]
InChI:   InChI=1/C8H9Cl2NO/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,3-4,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.08 g/mol  logS: -2.57081  SlogP: 1.6141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441994  Sterimol/B1: 2.43337  Sterimol/B2: 2.65682  Sterimol/B3: 2.97729
  Sterimol/B4: 5.99073  Sterimol/L: 12.5429 
 
 Surface and Volume Properties
  Accessible surface: 387.964  Positive charged surface: 211.633  Negative charged surface: 176.33  Volume: 179.75
  Hydrophobic surface: 315.227  Hydrophilic surface: 72.737
 
 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:


MMs00265735
ASINEX-ZINC02224145