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


NCID-ZINC01718647

 MMsINC code: MMs02343944
Type: Ionized
Formula: C11H17O3-
SMILES:   O=C(CC1CCCCC1)CCC(=O)[O-]
InChI:   InChI=1/C11H18O3/c12-10(6-7-11(13)14)8-9-4-2-1-3-5-9/h9H,1-8H2,(H,13,14)/p-1

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)=7.97986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.254 g/mol  logS: -2.62521  SlogP: 1.056  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0658522  Sterimol/B1: 2.6635  Sterimol/B2: 3.39707  Sterimol/B3: 3.43296
  Sterimol/B4: 4.23472  Sterimol/L: 14.4113 
 
 Surface and Volume Properties
  Accessible surface: 423.704  Positive charged surface: 292.338  Negative charged surface: 131.366  Volume: 202
  Hydrophobic surface: 302.021  Hydrophilic surface: 121.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02343943
NCID-ZINC01718647