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PUBCHEM-ZINC03165088

 MMsINC code: MMs03004054
Type: Neutral
Formula: C13H23N
SMILES:   N1(CCCCC1)C\C=C\CCCC=C
InChI:   InChI=1/C13H23N/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h2,6,8H,1,3-5,7,9-13H2/b8-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.0855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.334 g/mol  logS: -2.77749  SlogP: 3.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475235  Sterimol/B1: 2.40137  Sterimol/B2: 3.10349  Sterimol/B3: 3.57835
  Sterimol/B4: 5.29349  Sterimol/L: 15.5662 
 
 Surface and Volume Properties
  Accessible surface: 482.111  Positive charged surface: 372.304  Negative charged surface: 109.808  Volume: 234.125
  Hydrophobic surface: 405.988  Hydrophilic surface: 76.123
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03004055
PUBCHEM-ZINC03165088