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


IBS-ZINC04026230

 MMsINC code: MMs01874903
Type: Ionized
Formula: C9H15O3-
SMILES:   O1CCC(CC1CCC)C(=O)[O-]
InChI:   InChI=1/C9H16O3/c1-2-3-8-6-7(9(10)11)4-5-12-8/h7-8H,2-6H2,1H3,(H,10,11)/p-1/t7-,8+/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)=18.6474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.216 g/mol  logS: -1.34253  SlogP: 0.3316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144761  Sterimol/B1: 2.48726  Sterimol/B2: 3.93573  Sterimol/B3: 4.14038
  Sterimol/B4: 4.50281  Sterimol/L: 12.1751 
 
 Surface and Volume Properties
  Accessible surface: 371.626  Positive charged surface: 259  Negative charged surface: 112.627  Volume: 173
  Hydrophobic surface: 253.125  Hydrophilic surface: 118.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01874902
IBS-ZINC04026230