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


NCID-ZINC05029945

 MMsINC code: MMs02430378
Type: Ionized
Formula: C10H12O4-2
SMILES:   O=C([O-])C1CCCC(=CCC1)C(=O)[O-]
InChI:   InChI=1/C10H14O4/c11-9(12)7-3-1-4-8(10(13)14)6-2-5-7/h3,8H,1-2,4-6H2,(H,11,12)(H,13,14)/p-2/b7-3+/t8-/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)=39.1769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.202 g/mol  logS: -1.5199  SlogP: -1.0071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284685  Sterimol/B1: 2.5399  Sterimol/B2: 2.56128  Sterimol/B3: 5.00406
  Sterimol/B4: 5.59369  Sterimol/L: 11.291 
 
 Surface and Volume Properties
  Accessible surface: 371.451  Positive charged surface: 206.239  Negative charged surface: 165.212  Volume: 180.5
  Hydrophobic surface: 189.649  Hydrophilic surface: 181.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02430377
NCID-ZINC05029945