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CHEMBRIDGE-ZINC02466119

 MMsINC code: MMs00709694
Type: Ionized
Formula: C16H24Cl2NO+
SMILES:   Clc1cc(Cl)ccc1OCCCCCC[NH+]1CCCC1
InChI:   InChI=1/C16H23Cl2NO/c17-14-7-8-16(15(18)13-14)20-12-6-2-1-3-9-19-10-4-5-11-19/h7-8,13H,1-6,9-12H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.28 g/mol  logS: -4.1368  SlogP: 3.6113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0224425  Sterimol/B1: 2.52741  Sterimol/B2: 2.83208  Sterimol/B3: 3.59745
  Sterimol/B4: 6.37264  Sterimol/L: 21.0211 
 
 Surface and Volume Properties
  Accessible surface: 611.266  Positive charged surface: 401.592  Negative charged surface: 209.674  Volume: 312.5
  Hydrophobic surface: 583.255  Hydrophilic surface: 28.011
 
 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:


MMs00709693
CHEMBRIDGE-ZINC02466119