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


PUBCHEM-ZINC02009914

 MMsINC code: MMs02848464
Type: Ionized
Formula: C9H17O2-
SMILES:   O=C([O-])C(CCCC)(CC)C
InChI:   InChI=1/C9H18O2/c1-4-6-7-9(3,5-2)8(10)11/h4-7H2,1-3H3,(H,10,11)/p-1/t9-/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)=20.2491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.233 g/mol  logS: -2.52038  SlogP: 1.3428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20056  Sterimol/B1: 2.89025  Sterimol/B2: 4.22496  Sterimol/B3: 4.30199
  Sterimol/B4: 4.339  Sterimol/L: 11.6122 
 
 Surface and Volume Properties
  Accessible surface: 371.048  Positive charged surface: 244.546  Negative charged surface: 126.501  Volume: 177
  Hydrophobic surface: 246.685  Hydrophilic surface: 124.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02848463
PUBCHEM-ZINC02009914