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


PUBCHEM-ZINC05819395

 MMsINC code: MMs03398491
Type: Neutral
Formula: C16H25NO
SMILES:   O=C(NCC(C)C)\C=C/C=C\C=C\C=C\CCC
InChI:   InChI=1/C16H25NO/c1-4-5-6-7-8-9-10-11-12-13-16(18)17-14-15(2)3/h6-13,15H,4-5,14H2,1-3H3,(H,17,18)/b7-6+,9-8+,11-10-,13-12-

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)=47.7563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.382 g/mol  logS: -5.74909  SlogP: 3.7835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126829  Sterimol/B1: 2.57529  Sterimol/B2: 2.67313  Sterimol/B3: 3.50982
  Sterimol/B4: 4.96179  Sterimol/L: 21.4492 
 
 Surface and Volume Properties
  Accessible surface: 589.52  Positive charged surface: 385.726  Negative charged surface: 203.794  Volume: 286.75
  Hydrophobic surface: 477.34  Hydrophilic surface: 112.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.