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PUBCHEM-ZINC05524229

 MMsINC code: MMs03297067
Type: Neutral
Formula: C12H27NO
SMILES:   OCCN(C(CCCCCC)C)CC
InChI:   InChI=1/C12H27NO/c1-4-6-7-8-9-12(3)13(5-2)10-11-14/h12,14H,4-11H2,1-3H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=32.6308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.354 g/mol  logS: -2.53017  SlogP: 2.6595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175599  Sterimol/B1: 3.71336  Sterimol/B2: 4.10472  Sterimol/B3: 4.81573
  Sterimol/B4: 4.87873  Sterimol/L: 13.5196 
 
 Surface and Volume Properties
  Accessible surface: 479.776  Positive charged surface: 386.805  Negative charged surface: 92.971  Volume: 242.375
  Hydrophobic surface: 371.854  Hydrophilic surface: 107.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03297068
PUBCHEM-ZINC05524229