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PUBCHEM-ZINC05418442

 MMsINC code: MMs03262981
Type: Ionized
Formula: C15H33ClN+
SMILES:   ClCCC[NH+](CCCCCC)CCCCCC
InChI:   InChI=1/C15H32ClN/c1-3-5-7-9-13-17(15-11-12-16)14-10-8-6-4-2/h3-15H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.61096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.889 g/mol  logS: -4.58037  SlogP: 3.6608  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0589027  Sterimol/B1: 2.68748  Sterimol/B2: 3.18943  Sterimol/B3: 4.04763
  Sterimol/B4: 10.5858  Sterimol/L: 17.4455 
 
 Surface and Volume Properties
  Accessible surface: 619.381  Positive charged surface: 473.057  Negative charged surface: 146.324  Volume: 312.5
  Hydrophobic surface: 493.14  Hydrophilic surface: 126.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03262980
PUBCHEM-ZINC05418442