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


NCID-ZINC01577436

 MMsINC code: MMs02235665
Type: Neutral
Formula: C15H28O
SMILES:   O=C1C(CC(CC1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C15H28O/c1-9(2)12-7-13(10(3)4)15(16)14(8-12)11(5)6/h9-14H,7-8H2,1-6H3/t13-,14-/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)=59.5515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.388 g/mol  logS: -4.76341  SlogP: 4.1659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162882  Sterimol/B1: 3.31501  Sterimol/B2: 3.52526  Sterimol/B3: 4.00981
  Sterimol/B4: 6.58791  Sterimol/L: 12.1261 
 
 Surface and Volume Properties
  Accessible surface: 457.556  Positive charged surface: 321.953  Negative charged surface: 135.603  Volume: 261.5
  Hydrophobic surface: 326.06  Hydrophilic surface: 131.496
 
 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.