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PUBCHEM-ZINC05524354

 MMsINC code: MMs03297126
Type: Neutral
Formula: C13H27NO2
SMILES:   OC(C(=O)N(CCCCC)CCCCC)C
InChI:   InChI=1/C13H27NO2/c1-4-6-8-10-14(11-9-7-5-2)13(16)12(3)15/h12,15H,4-11H2,1-3H3/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.364 g/mol  logS: -2.90063  SlogP: 2.5762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792178  Sterimol/B1: 3.00947  Sterimol/B2: 3.06996  Sterimol/B3: 3.49059
  Sterimol/B4: 7.61288  Sterimol/L: 15.5567 
 
 Surface and Volume Properties
  Accessible surface: 526.337  Positive charged surface: 393.676  Negative charged surface: 132.662  Volume: 260.75
  Hydrophobic surface: 389.544  Hydrophilic surface: 136.793
 
 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: no related molecules available.