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


PUBCHEM-ZINC02046260

 MMsINC code: MMs02864909
Type: Neutral
Formula: C9H18O3
SMILES:   O(C(COC)C)C(=O)CCCC
InChI:   InChI=1/C9H18O3/c1-4-5-6-9(10)12-8(2)7-11-3/h8H,4-7H2,1-3H3/t8-/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)=19.2462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.70813  SlogP: 1.7547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0507671  Sterimol/B1: 2.81673  Sterimol/B2: 3.17281  Sterimol/B3: 3.65172
  Sterimol/B4: 4.03987  Sterimol/L: 14.7972 
 
 Surface and Volume Properties
  Accessible surface: 433.657  Positive charged surface: 351.08  Negative charged surface: 82.5765  Volume: 188.75
  Hydrophobic surface: 356.933  Hydrophilic surface: 76.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.