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


PUBCHEM-ZINC05761124

 MMsINC code: MMs03374359
Type: Ionized
Formula: C8H15O2-
SMILES:   O=C([O-])C(C(C(C)C)C)C
InChI:   InChI=1/C8H16O2/c1-5(2)6(3)7(4)8(9)10/h5-7H,1-4H3,(H,9,10)/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)=20.7488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.206 g/mol  logS: -2.31861  SlogP: 0.6645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299916  Sterimol/B1: 2.10048  Sterimol/B2: 2.84085  Sterimol/B3: 4.60541
  Sterimol/B4: 4.92415  Sterimol/L: 9.85092 
 
 Surface and Volume Properties
  Accessible surface: 338.906  Positive charged surface: 205.33  Negative charged surface: 133.576  Volume: 157
  Hydrophobic surface: 195.583  Hydrophilic surface: 143.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs03374358
PUBCHEM-ZINC05761124