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PUBCHEM-ZINC05842111

 MMsINC code: MMs03411334
Type: Neutral
Formula: C13H29NO
SMILES:   OC(CCCCCC(N(C)C)C)CCC
InChI:   InChI=1/C13H29NO/c1-5-9-13(15)11-8-6-7-10-12(2)14(3)4/h12-13,15H,5-11H2,1-4H3/t12-,13+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.381 g/mol  logS: -1.9796  SlogP: 3.048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0450032  Sterimol/B1: 3.2857  Sterimol/B2: 3.48545  Sterimol/B3: 3.77152
  Sterimol/B4: 4.12334  Sterimol/L: 17.306 
 
 Surface and Volume Properties
  Accessible surface: 524.839  Positive charged surface: 444.242  Negative charged surface: 80.597  Volume: 261.125
  Hydrophobic surface: 447.267  Hydrophilic surface: 77.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03411335
PUBCHEM-ZINC05842111