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PUBCHEM-ZINC04723926

 MMsINC code: MMs03163295
Type: Ionized
Formula: C13H20Cl2NO2+
SMILES:   Clc1cc(Cl)ccc1OCC(O)C[NH+](CC)CC
InChI:   InChI=1/C13H19Cl2NO2/c1-3-16(4-2)8-11(17)9-18-13-6-5-10(14)7-12(13)15/h5-7,11,17H,3-4,8-9H2,1-2H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.214 g/mol  logS: -3.22922  SlogP: 1.6578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824619  Sterimol/B1: 2.36062  Sterimol/B2: 2.88715  Sterimol/B3: 5.465
  Sterimol/B4: 5.47871  Sterimol/L: 16.7311 
 
 Surface and Volume Properties
  Accessible surface: 539.636  Positive charged surface: 310.162  Negative charged surface: 229.474  Volume: 277.875
  Hydrophobic surface: 452  Hydrophilic surface: 87.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03163294
PUBCHEM-ZINC04723926