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PUBCHEM-ZINC05966366

 MMsINC code: MMs03466156
Type: Neutral
Formula: C11H21N
SMILES:   N1(CCCCC(CCCC1)=C)C
InChI:   InChI=1/C11H21N/c1-11-7-3-5-9-12(2)10-6-4-8-11/h1,3-10H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.296 g/mol  logS: -1.65436  SlogP: 2.8286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200885  Sterimol/B1: 3.01261  Sterimol/B2: 3.21922  Sterimol/B3: 4.54725
  Sterimol/B4: 4.56281  Sterimol/L: 10.4808 
 
 Surface and Volume Properties
  Accessible surface: 380.553  Positive charged surface: 309.866  Negative charged surface: 70.6867  Volume: 200.375
  Hydrophobic surface: 351.075  Hydrophilic surface: 29.478
 
 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


MMs03466157
PUBCHEM-ZINC05966366