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


NCID-ZINC01601461

 MMsINC code: MMs02254368
Type: Neutral
Formula: C12H22O
SMILES:   O=C1CCCCC1CC(CCC)C
InChI:   InChI=1/C12H22O/c1-3-6-10(2)9-11-7-4-5-8-12(11)13/h10-11H,3-9H2,1-2H3/t10-,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)=21.4285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -3.5312  SlogP: 3.572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109144  Sterimol/B1: 2.5692  Sterimol/B2: 3.77158  Sterimol/B3: 4.29847
  Sterimol/B4: 4.35594  Sterimol/L: 13.7122 
 
 Surface and Volume Properties
  Accessible surface: 424.545  Positive charged surface: 313.747  Negative charged surface: 110.798  Volume: 213.25
  Hydrophobic surface: 348.429  Hydrophilic surface: 76.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.