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


SIAL-ZINC04528958

 MMsINC code: MMs03917037
Type: Ionized
Formula: C9H13O2-
SMILES:   O=C([O-])\C=C\1/CCCCC/1C
InChI:   InChI=1/C9H14O2/c1-7-4-2-3-5-8(7)6-9(10)11/h6-7H,2-5H2,1H3,(H,10,11)/p-1/b8-6+/t7-/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)=14.1722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.201 g/mol  logS: -2.9627  SlogP: 0.8728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192817  Sterimol/B1: 2.0959  Sterimol/B2: 2.97315  Sterimol/B3: 3.30346
  Sterimol/B4: 6.82813  Sterimol/L: 9.94921 
 
 Surface and Volume Properties
  Accessible surface: 348.473  Positive charged surface: 226.971  Negative charged surface: 121.503  Volume: 161.125
  Hydrophobic surface: 229.219  Hydrophilic surface: 119.254
 
 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:


MMs03917036
SIAL-ZINC04528958