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


NCID-ZINC01622093

 MMsINC code: MMs02269912
Type: Neutral
Formula: C9H16O
SMILES:   OC(CC=C)(CC=C)CC
InChI:   InChI=1/C9H16O/c1-4-7-9(10,6-3)8-5-2/h4-5,10H,1-2,6-8H2,3H3

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)=37.1703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -1.30018  SlogP: 2.2797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247116  Sterimol/B1: 2.14736  Sterimol/B2: 2.87561  Sterimol/B3: 3.59259
  Sterimol/B4: 6.65306  Sterimol/L: 10.5368 
 
 Surface and Volume Properties
  Accessible surface: 358.38  Positive charged surface: 232.201  Negative charged surface: 126.179  Volume: 169.5
  Hydrophobic surface: 227.775  Hydrophilic surface: 130.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.