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


NCID-ZINC01586317

 MMsINC code: MMs02242482
Type: Neutral
Formula: C9H18O2
SMILES:   O(C(=O)CCC)CCCCC
InChI:   InChI=1/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3

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)=1.86446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.28248  SlogP: 2.5199  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0278254  Sterimol/B1: 2.37521  Sterimol/B2: 2.37592  Sterimol/B3: 2.95063
  Sterimol/B4: 3.01402  Sterimol/L: 15.8314 
 
 Surface and Volume Properties
  Accessible surface: 421.059  Positive charged surface: 320.917  Negative charged surface: 100.142  Volume: 181.125
  Hydrophobic surface: 334.998  Hydrophilic surface: 86.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.