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


PUBCHEM-ZINC06030627

 MMsINC code: MMs03503133
Type: Neutral
Formula: C13H22O
SMILES:   OC(\C=C/C1C(CC(=CC1C)C)C)C
InChI:   InChI=1/C13H22O/c1-9-7-10(2)13(11(3)8-9)6-5-12(4)14/h5-7,10-14H,8H2,1-4H3/b6-5-/t10-,11+,12+,13-/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)=51.4131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -3.21242  SlogP: 3.1618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162958  Sterimol/B1: 2.46535  Sterimol/B2: 2.59155  Sterimol/B3: 4.59084
  Sterimol/B4: 7.06194  Sterimol/L: 12.1873 
 
 Surface and Volume Properties
  Accessible surface: 424.086  Positive charged surface: 312.844  Negative charged surface: 111.241  Volume: 224.5
  Hydrophobic surface: 311.399  Hydrophilic surface: 112.687
 
 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.