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


PUBCHEM-ZINC03122404

 MMsINC code: MMs02996891
Type: Neutral
Formula: C9H18O3
SMILES:   O(C(COCCCC)C)C(=O)C
InChI:   InChI=1/C9H18O3/c1-4-5-6-11-7-8(2)12-9(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)=17.3349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -1.52012  SlogP: 1.7547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825454  Sterimol/B1: 2.69979  Sterimol/B2: 3.29331  Sterimol/B3: 3.92067
  Sterimol/B4: 5.04072  Sterimol/L: 13.8423 
 
 Surface and Volume Properties
  Accessible surface: 437.857  Positive charged surface: 326.37  Negative charged surface: 111.488  Volume: 190.625
  Hydrophobic surface: 352.84  Hydrophilic surface: 85.017
 
 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.