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


PUBCHEM-ZINC02578878

 MMsINC code: MMs02903846
Type: Neutral
Formula: C8H16O2
SMILES:   OC(=O)C(C(CC)C)CC
InChI:   InChI=1/C8H16O2/c1-4-6(3)7(5-2)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)/t6-,7+/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)=23.7319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -2.05816  SlogP: 2.1433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112353  Sterimol/B1: 2.87365  Sterimol/B2: 3.1188  Sterimol/B3: 3.88504
  Sterimol/B4: 4.19267  Sterimol/L: 10.6384 
 
 Surface and Volume Properties
  Accessible surface: 347.192  Positive charged surface: 242.953  Negative charged surface: 104.239  Volume: 159.5
  Hydrophobic surface: 210.11  Hydrophilic surface: 137.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02903847
PUBCHEM-ZINC02578878