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


PUBCHEM-ZINC05357429

 MMsINC code: MMs03247482
Type: Ionized
Formula: C10H14O4-2
SMILES:   O=C([O-])C1CC(CC1)C(C(=O)[O-])(C)C
InChI:   InChI=1/C10H16O4/c1-10(2,9(13)14)7-4-3-6(5-7)8(11)12/h6-7H,3-5H2,1-2H3,(H,11,12)(H,13,14)/p-2/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)=48.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -1.28899  SlogP: -1.0713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225507  Sterimol/B1: 2.85335  Sterimol/B2: 3.42361  Sterimol/B3: 4.02748
  Sterimol/B4: 5.164  Sterimol/L: 11.2734 
 
 Surface and Volume Properties
  Accessible surface: 377.574  Positive charged surface: 212.389  Negative charged surface: 165.185  Volume: 187.125
  Hydrophobic surface: 195.892  Hydrophilic surface: 181.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs03247481
PUBCHEM-ZINC05357429