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PUBCHEM-ZINC05821768

 MMsINC code: MMs03400803
Type: Neutral
Formula: C12H27N
SMILES:   N(CC(CCCC)CC)CCCC
InChI:   InChI=1/C12H27N/c1-4-7-9-12(6-3)11-13-10-8-5-2/h12-13H,4-11H2,1-3H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.355 g/mol  logS: -3.19331  SlogP: 3.5925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041895  Sterimol/B1: 2.56878  Sterimol/B2: 3.19005  Sterimol/B3: 3.63604
  Sterimol/B4: 4.91575  Sterimol/L: 17.1336 
 
 Surface and Volume Properties
  Accessible surface: 482.378  Positive charged surface: 390.972  Negative charged surface: 91.4062  Volume: 236
  Hydrophobic surface: 408.123  Hydrophilic surface: 74.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03400804
PUBCHEM-ZINC05821768