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


NCID-ZINC05046284

 MMsINC code: MMs02431741
Type: Neutral
Formula: C16H32O
SMILES:   OC1CCC(CC1CC(CCCC(C)C)C)C
InChI:   InChI=1/C16H32O/c1-12(2)6-5-7-13(3)10-15-11-14(4)8-9-16(15)17/h12-17H,5-11H2,1-4H3/t13-,14+,15+,16-/m0/s1

Download   format file 
Drug Similarity  |  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)=37.7331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.431 g/mol  logS: -5.69789  SlogP: 4.636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732016  Sterimol/B1: 2.56528  Sterimol/B2: 3.07906  Sterimol/B3: 4.00557
  Sterimol/B4: 5.44944  Sterimol/L: 17.1313 
 
 Surface and Volume Properties
  Accessible surface: 534.235  Positive charged surface: 418.499  Negative charged surface: 115.736  Volume: 288.875
  Hydrophobic surface: 419.064  Hydrophilic surface: 115.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.