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


NCID-ZINC01616736

 MMsINC code: MMs02266122
Type: Neutral
Formula: C16H27NO
SMILES:   O=CNC1(CCC(CC1)/C(=C\C=C\C(C)C)/C)C
InChI:   InChI=1/C16H27NO/c1-13(2)6-5-7-14(3)15-8-10-16(4,11-9-15)17-12-18/h5-7,12-13,15H,8-11H2,1-4H3,(H,17,18)/b6-5+,14-7-/t15-,16+

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)=51.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.398 g/mol  logS: -4.95954  SlogP: 3.8398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110984  Sterimol/B1: 2.32517  Sterimol/B2: 3.58706  Sterimol/B3: 5.21268
  Sterimol/B4: 6.36595  Sterimol/L: 14.4943 
 
 Surface and Volume Properties
  Accessible surface: 529.624  Positive charged surface: 382.461  Negative charged surface: 147.163  Volume: 282.125
  Hydrophobic surface: 405.455  Hydrophilic surface: 124.169
 
 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.