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


PUBCHEM-ZINC00355215

 MMsINC code: MMs02661612
Type: Neutral
Formula: C12H21NO
SMILES:   O=C(NC1CCCCC1C)C1CCC1
InChI:   InChI=1/C12H21NO/c1-9-5-2-3-8-11(9)13-12(14)10-6-4-7-10/h9-11H,2-8H2,1H3,(H,13,14)/t9-,11-/m0/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)=21.2393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.306 g/mol  logS: -2.2601  SlogP: 2.4814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096437  Sterimol/B1: 2.11745  Sterimol/B2: 3.28983  Sterimol/B3: 3.34317
  Sterimol/B4: 6.7785  Sterimol/L: 12.692 
 
 Surface and Volume Properties
  Accessible surface: 427.222  Positive charged surface: 200.692  Negative charged surface: 63.8313  Volume: 215.5
  Hydrophobic surface: 378.449  Hydrophilic surface: 48.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.