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


NCID-ZINC01669178

 MMsINC code: MMs02305307
Type: Ionized
Formula: C8H13O4-
SMILES:   OC(=O)CC(C(CC)C)C(=O)[O-]
InChI:   InChI=1/C8H14O4/c1-3-5(2)6(8(11)12)4-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)/p-1/t5-,6-/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)=3.92873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.188 g/mol  logS: -1.35394  SlogP: -0.1267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124738  Sterimol/B1: 2.48096  Sterimol/B2: 3.18445  Sterimol/B3: 3.39702
  Sterimol/B4: 4.98956  Sterimol/L: 11.0552 
 
 Surface and Volume Properties
  Accessible surface: 362.377  Positive charged surface: 208.49  Negative charged surface: 153.887  Volume: 166
  Hydrophobic surface: 169.506  Hydrophilic surface: 192.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs02305306
NCID-ZINC01669178