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


IBS-ZINC04833903

 MMsINC code: MMs01899529
Type: Ionized
Formula: C9H15O2-
SMILES:   O=C([O-])C1CCC(CC1C)C
InChI:   InChI=1/C9H16O2/c1-6-3-4-8(9(10)11)7(2)5-6/h6-8H,3-5H2,1-2H3,(H,10,11)/p-1/t6-,7+,8+/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)=19.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.217 g/mol  logS: -2.73179  SlogP: 0.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299194  Sterimol/B1: 2.66118  Sterimol/B2: 3.62938  Sterimol/B3: 4.34424
  Sterimol/B4: 4.62321  Sterimol/L: 9.38192 
 
 Surface and Volume Properties
  Accessible surface: 342.866  Positive charged surface: 228.273  Negative charged surface: 114.593  Volume: 165.375
  Hydrophobic surface: 230.624  Hydrophilic surface: 112.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs01899528
IBS-ZINC04833903