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NCID-ZINC01671209

 MMsINC code: MMs02307193
Type: Ionized
Formula: C8H10Cl2NO+
SMILES:   Clc1cc(Cl)cc(C[NH2+]C)c1O
InChI:   InChI=1/C8H9Cl2NO/c1-11-4-5-2-6(9)3-7(10)8(5)12/h2-3,11-12H,4H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.08 g/mol  logS: -2.20762  SlogP: 1.6586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441162  Sterimol/B1: 2.6584  Sterimol/B2: 2.91008  Sterimol/B3: 4.36881
  Sterimol/B4: 4.9558  Sterimol/L: 11.4033 
 
 Surface and Volume Properties
  Accessible surface: 386.943  Positive charged surface: 211.27  Negative charged surface: 175.673  Volume: 179.375
  Hydrophobic surface: 306.387  Hydrophilic surface: 80.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02307192
NCID-ZINC01671209