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ENAMINE-ZINC03079001

 MMsINC code: MMs01289951
Type: Ionized
Formula: C8H8Cl2NO+
SMILES:   Clc1cc(ccc1Cl)C(=O)C[NH3+]
InChI:   InChI=1/C8H7Cl2NO/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-3H,4,11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.064 g/mol  logS: -2.82534  SlogP: 1.418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214492  Sterimol/B1: 2.39085  Sterimol/B2: 2.39125  Sterimol/B3: 2.51332
  Sterimol/B4: 6.29799  Sterimol/L: 12.403 
 
 Surface and Volume Properties
  Accessible surface: 376.311  Positive charged surface: 182.005  Negative charged surface: 194.307  Volume: 175
  Hydrophobic surface: 266.992  Hydrophilic surface: 109.319
 
 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:


MMs01289950
ENAMINE-ZINC03079001