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


PUBCHEM-ZINC05922917

 MMsINC code: MMs03444801
Type: Ionized
Formula: C8H15O3-
SMILES:   OC(CCC(CC)C(=O)[O-])C
InChI:   InChI=1/C8H16O3/c1-3-7(8(10)11)5-4-6(2)9/h6-7,9H,3-5H2,1-2H3,(H,10,11)/p-1/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)=13.5241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.205 g/mol  logS: -0.97395  SlogP: -0.0765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997841  Sterimol/B1: 2.35959  Sterimol/B2: 2.59192  Sterimol/B3: 3.44838
  Sterimol/B4: 5.98483  Sterimol/L: 11.6083 
 
 Surface and Volume Properties
  Accessible surface: 372.34  Positive charged surface: 237.834  Negative charged surface: 134.506  Volume: 167.5
  Hydrophobic surface: 213.405  Hydrophilic surface: 158.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03444800
PUBCHEM-ZINC05922917