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


ACDBLOCKS-ZINC02022916

 MMsINC code: MMs00000416
Type: Ionized
Formula: C12H15O3-
SMILES:   O(CCCC)c1ccc(cc1)CC(=O)[O-]
InChI:   InChI=1/C12H16O3/c1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)/p-1

Download   format file 
Drug Similarity  |  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)=35.0658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.249 g/mol  logS: -2.77078  SlogP: 1.15787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322421  Sterimol/B1: 2.74506  Sterimol/B2: 3.23299  Sterimol/B3: 3.54302
  Sterimol/B4: 4.05656  Sterimol/L: 15.4837 
 
 Surface and Volume Properties
  Accessible surface: 452.924  Positive charged surface: 280.478  Negative charged surface: 172.446  Volume: 211.875
  Hydrophobic surface: 338.78  Hydrophilic surface: 114.144
 
 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:


MMs00000415
ACDBLOCKS-ZINC02022916