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


NCID-ZINC01710357

 MMsINC code: MMs02337528
Type: Neutral
Formula: C12H21NO
SMILES:   O=C(N)C(\C(=C\CC)\CCC)CC=C
InChI:   InChI=1/C12H21NO/c1-4-7-10(8-5-2)11(9-6-3)12(13)14/h6-7,11H,3-5,8-9H2,1-2H3,(H2,13,14)/b10-7-/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)=44.6536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -3.64677  SlogP: 2.8005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320803  Sterimol/B1: 2.44378  Sterimol/B2: 3.30013  Sterimol/B3: 4.70073
  Sterimol/B4: 7.8466  Sterimol/L: 11.9223 
 
 Surface and Volume Properties
  Accessible surface: 447.145  Positive charged surface: 299.881  Negative charged surface: 147.264  Volume: 224.25
  Hydrophobic surface: 277.199  Hydrophilic surface: 169.946
 
 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.