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ALFAAESAR-ZINC00167027

 MMsINC code: MMs00020617
Type: Neutral
Formula: C7H8Cl2N+
SMILES:   Clc1ccc(Cl)cc1C[NH3+]
InChI:   InChI=1/C7H7Cl2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H,4,10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.4451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.054 g/mol  logS: -2.49399  SlogP: 2.0017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819096  Sterimol/B1: 2.60382  Sterimol/B2: 3.07786  Sterimol/B3: 4.30397
  Sterimol/B4: 4.68186  Sterimol/L: 9.95622 
 
 Surface and Volume Properties
  Accessible surface: 342.99  Positive charged surface: 167.416  Negative charged surface: 175.574  Volume: 153.25
  Hydrophobic surface: 269.353  Hydrophilic surface: 73.637
 
 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


MMs00020618
ALFAAESAR-ZINC00167027