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PUBCHEM-ZINC05794631

 MMsINC code: MMs03389244
Type: Ionized
Formula: C14H21Cl3NO2+
SMILES:   Clc1cc(Cl)cc(Cl)c1OCCOCC[NH+](CC)CC
InChI:   InChI=1/C14H20Cl3NO2/c1-3-18(4-2)5-6-19-7-8-20-14-12(16)9-11(15)10-13(14)17/h9-10H,3-8H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.686 g/mol  logS: -4.30869  SlogP: 2.9669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728321  Sterimol/B1: 2.44536  Sterimol/B2: 4.53313  Sterimol/B3: 4.82893
  Sterimol/B4: 4.94391  Sterimol/L: 15.17 
 
 Surface and Volume Properties
  Accessible surface: 553.933  Positive charged surface: 327.739  Negative charged surface: 226.194  Volume: 311.125
  Hydrophobic surface: 493.017  Hydrophilic surface: 60.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03389243
PUBCHEM-ZINC05794631