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


PUBCHEM-ZINC02043764

 MMsINC code: MMs02864152
Type: Neutral
Formula: C10H20O2
SMILES:   O(C(CCCCCC)C)C(=O)C
InChI:   InChI=1/C10H20O2/c1-4-5-6-7-8-9(2)12-10(3)11/h9H,4-8H2,1-3H3/t9-/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)=5.74371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -2.92314  SlogP: 2.9084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543217  Sterimol/B1: 3.00363  Sterimol/B2: 3.01666  Sterimol/B3: 3.83812
  Sterimol/B4: 5.26411  Sterimol/L: 13.7735 
 
 Surface and Volume Properties
  Accessible surface: 439.442  Positive charged surface: 319.258  Negative charged surface: 120.184  Volume: 199.75
  Hydrophobic surface: 358.964  Hydrophilic surface: 80.478
 
 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.