logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05502190

 MMsINC code: MMs03289349
Type: Neutral
Formula: C12H25NO
SMILES:   O=C(NCCCCCC)C(CCC)C
InChI:   InChI=1/C12H25NO/c1-4-6-7-8-10-13-12(14)11(3)9-5-2/h11H,4-10H2,1-3H3,(H,13,14)/t11-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=4.25998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.338 g/mol  logS: -3.27909  SlogP: 3.1191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026357  Sterimol/B1: 2.79854  Sterimol/B2: 3.26109  Sterimol/B3: 3.35891
  Sterimol/B4: 3.66234  Sterimol/L: 18.3969 
 
 Surface and Volume Properties
  Accessible surface: 503.066  Positive charged surface: 391.32  Negative charged surface: 111.746  Volume: 239.25
  Hydrophobic surface: 398.166  Hydrophilic surface: 104.9
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.