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


NCID-ZINC01690193

 MMsINC code: MMs02322526
Type: Ionized
Formula: C11H19O2-
SMILES:   O=C([O-])C(CCCC)C1CCCC1
InChI:   InChI=1/C11H20O2/c1-2-3-8-10(11(12)13)9-6-4-5-7-9/h9-10H,2-8H2,1H3,(H,12,13)/p-1/t10-/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)=17.7656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.271 g/mol  logS: -3.76223  SlogP: 1.7329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725957  Sterimol/B1: 2.5968  Sterimol/B2: 3.22139  Sterimol/B3: 3.58333
  Sterimol/B4: 5.05971  Sterimol/L: 13.3043 
 
 Surface and Volume Properties
  Accessible surface: 416.44  Positive charged surface: 296.657  Negative charged surface: 119.783  Volume: 202.375
  Hydrophobic surface: 326.415  Hydrophilic surface: 90.025
 
 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:


MMs02322525
NCID-ZINC01690193