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PUBCHEM-ZINC05553561

 MMsINC code: MMs03305334
Type: Neutral
Formula: C12H27N
SMILES:   N(CC(CCCC)CC)(CC)CC
InChI:   InChI=1/C12H27N/c1-5-9-10-12(6-2)11-13(7-3)8-4/h12H,5-11H2,1-4H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=26.4663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.355 g/mol  logS: -2.93448  SlogP: 3.5446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121482  Sterimol/B1: 3.4368  Sterimol/B2: 3.61666  Sterimol/B3: 4.19126
  Sterimol/B4: 4.45018  Sterimol/L: 13.4915 
 
 Surface and Volume Properties
  Accessible surface: 456.798  Positive charged surface: 351.621  Negative charged surface: 105.178  Volume: 233.125
  Hydrophobic surface: 371.883  Hydrophilic surface: 84.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03305335
PUBCHEM-ZINC05553561