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


NCID-ZINC05080675

 MMsINC code: MMs02437262
Type: Ionized
Formula: C10H14O4-2
SMILES:   O=C([O-])C1CC(CCC1)CCC(=O)[O-]
InChI:   InChI=1/C10H16O4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)/p-2/t7-,8-/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)=21.3831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -1.91589  SlogP: -0.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100177  Sterimol/B1: 2.4169  Sterimol/B2: 2.97034  Sterimol/B3: 2.99883
  Sterimol/B4: 5.88585  Sterimol/L: 13.1311 
 
 Surface and Volume Properties
  Accessible surface: 394.804  Positive charged surface: 234.168  Negative charged surface: 160.636  Volume: 187
  Hydrophobic surface: 213.167  Hydrophilic surface: 181.637
 
 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:


MMs02437261
NCID-ZINC05080675