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


NCID-ZINC01765529

 MMsINC code: MMs02369491
Type: Neutral
Formula: C12H22O
SMILES:   OC(\C=C\CCC)C1CCCCC1
InChI:   InChI=1/C12H22O/c1-2-3-5-10-12(13)11-8-6-4-7-9-11/h5,10-13H,2-4,6-9H2,1H3/b10-5+/t12-/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)=16.4276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -3.41944  SlogP: 3.2839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845784  Sterimol/B1: 2.85411  Sterimol/B2: 3.28676  Sterimol/B3: 3.81103
  Sterimol/B4: 5.03677  Sterimol/L: 13.6792 
 
 Surface and Volume Properties
  Accessible surface: 433.089  Positive charged surface: 333.631  Negative charged surface: 99.4581  Volume: 212.875
  Hydrophobic surface: 360.688  Hydrophilic surface: 72.401
 
 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.