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


PUBCHEM-ZINC05821676

 MMsINC code: MMs03400724
Type: Neutral
Formula: C9H18O
SMILES:   O=C(CC(CCCC)C)C
InChI:   InChI=1/C9H18O/c1-4-5-6-8(2)7-9(3)10/h8H,4-7H2,1-3H3/t8-/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)=15.5852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.242 g/mol  logS: -2.71448  SlogP: 2.7918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0657497  Sterimol/B1: 2.57414  Sterimol/B2: 3.19776  Sterimol/B3: 3.28064
  Sterimol/B4: 3.57424  Sterimol/L: 13.2952 
 
 Surface and Volume Properties
  Accessible surface: 383.23  Positive charged surface: 279.46  Negative charged surface: 103.771  Volume: 171.625
  Hydrophobic surface: 310.469  Hydrophilic surface: 72.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.