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


PUBCHEM-ZINC02028413

 MMsINC code: MMs02858177
Type: Ionized
Formula: C8H15O4-
SMILES:   OC(CCCCCO)CC(=O)[O-]
InChI:   InChI=1/C8H16O4/c9-5-3-1-2-4-7(10)6-8(11)12/h7,9-10H,1-6H2,(H,11,12)/p-1/t7-/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)=-5.53627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.204 g/mol  logS: -0.13075  SlogP: -0.96  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459772  Sterimol/B1: 2.53956  Sterimol/B2: 2.59584  Sterimol/B3: 2.84826
  Sterimol/B4: 3.71397  Sterimol/L: 14.5333 
 
 Surface and Volume Properties
  Accessible surface: 392.923  Positive charged surface: 269.201  Negative charged surface: 123.722  Volume: 173.125
  Hydrophobic surface: 224.068  Hydrophilic surface: 168.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02858176
PUBCHEM-ZINC02028413