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


PUBCHEM-ZINC02168324

 MMsINC code: MMs02879484
Type: Neutral
Formula: C7H12O3
SMILES:   O(C(=O)CCCC(=O)C)C
InChI:   InChI=1/C7H12O3/c1-6(8)4-3-5-7(9)10-2/h3-5H2,1-2H3

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)=11.0784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.30303  SlogP: 0.9187  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0365886  Sterimol/B1: 2.37527  Sterimol/B2: 2.3753  Sterimol/B3: 2.88729
  Sterimol/B4: 3.41272  Sterimol/L: 13.2391 
 
 Surface and Volume Properties
  Accessible surface: 358.693  Positive charged surface: 262.861  Negative charged surface: 95.8315  Volume: 145.875
  Hydrophobic surface: 279.763  Hydrophilic surface: 78.93
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.