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PUBCHEM-ZINC05418442

 MMsINC code: MMs03262980
Type: Neutral
Formula: C15H32ClN
SMILES:   ClCCCN(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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.29735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.881 g/mol  logS: -4.60476  SlogP: 5.0779  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0460506  Sterimol/B1: 2.69571  Sterimol/B2: 2.88695  Sterimol/B3: 3.63874
  Sterimol/B4: 10.4449  Sterimol/L: 17.6257 
 
 Surface and Volume Properties
  Accessible surface: 614.031  Positive charged surface: 460.01  Negative charged surface: 154.02  Volume: 303.5
  Hydrophobic surface: 494.47  Hydrophilic surface: 119.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03262981
PUBCHEM-ZINC05418442