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


PUBCHEM-ZINC06293223

 MMsINC code: MMs03660721
Type: Ionized
Formula: C7H9O4-
SMILES:   OC1CCC(CC1=O)C(=O)[O-]
InChI:   InChI=1/C7H10O4/c8-5-2-1-4(7(10)11)3-6(5)9/h4-5,8H,1-3H2,(H,10,11)/p-1/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)=19.6528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.145 g/mol  logS: -0.16642  SlogP: -1.5336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228184  Sterimol/B1: 2.40664  Sterimol/B2: 2.94694  Sterimol/B3: 3.15964
  Sterimol/B4: 5.28886  Sterimol/L: 9.33089 
 
 Surface and Volume Properties
  Accessible surface: 314.16  Positive charged surface: 182.32  Negative charged surface: 131.841  Volume: 137.625
  Hydrophobic surface: 143.939  Hydrophilic surface: 170.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03660720
PUBCHEM-ZINC06293223