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


PUBCHEM-ZINC05134434

 MMsINC code: MMs03209398
Type: Neutral
Formula: C7H10O4
SMILES:   OC(=O)C1CC(CC1)C(O)=O
InChI:   InChI=1/C7H10O4/c8-6(9)4-1-2-5(3-4)7(10)11/h4-5H,1-3H2,(H,8,9)(H,10,11)/t4-,5-/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)=6.41324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.153 g/mol  logS: 0.15067  SlogP: 0.5719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118223  Sterimol/B1: 2.24493  Sterimol/B2: 3.0618  Sterimol/B3: 3.09904
  Sterimol/B4: 4.62732  Sterimol/L: 11.3468 
 
 Surface and Volume Properties
  Accessible surface: 328.181  Positive charged surface: 215.414  Negative charged surface: 112.767  Volume: 137.875
  Hydrophobic surface: 145.429  Hydrophilic surface: 182.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03209399
PUBCHEM-ZINC05134434