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


ALFAAESAR-ZINC01850597

 MMsINC code: MMs00022277
Type: Ionized
Formula: C10H19O2-
SMILES:   O=C([O-])CCC(CCCC)CC
InChI:   InChI=1/C10H20O2/c1-3-5-6-9(4-2)7-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/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)=9.51435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.26 g/mol  logS: -3.6625  SlogP: 1.7329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854602  Sterimol/B1: 2.57238  Sterimol/B2: 3.09064  Sterimol/B3: 4.28679
  Sterimol/B4: 6.11074  Sterimol/L: 12.6214 
 
 Surface and Volume Properties
  Accessible surface: 419.959  Positive charged surface: 292.579  Negative charged surface: 127.38  Volume: 195.875
  Hydrophobic surface: 280.203  Hydrophilic surface: 139.756
 
 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:


MMs00022276
ALFAAESAR-ZINC01850597