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ENAMINE-ZINC02170324

 MMsINC code: MMs01248343
Type: Neutral
Formula: C8H10Cl2N+
SMILES:   Clc1cc(ccc1Cl)C[NH2+]C
InChI:   InChI=1/C8H9Cl2N/c1-11-5-6-2-3-7(9)8(10)4-6/h2-4,11H,5H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.081 g/mol  logS: -2.56957  SlogP: 1.953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710506  Sterimol/B1: 2.4636  Sterimol/B2: 3.09212  Sterimol/B3: 3.7709
  Sterimol/B4: 4.64841  Sterimol/L: 12.1931 
 
 Surface and Volume Properties
  Accessible surface: 382.555  Positive charged surface: 210.679  Negative charged surface: 171.875  Volume: 173.375
  Hydrophobic surface: 322.024  Hydrophilic surface: 60.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs01248344
ENAMINE-ZINC02170324