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


ASINEX-ZINC01104505

 MMsINC code: MMs00229022
Type: Neutral
Formula: C11H14O3
SMILES:   O(CC(O)=O)c1ccccc1C(C)C
InChI:   InChI=1/C11H14O3/c1-8(2)9-5-3-4-6-10(9)14-7-11(12)13/h3-6,8H,7H2,1-2H3,(H,12,13)

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)=43.8648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -2.62201  SlogP: 2.2734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113779  Sterimol/B1: 2.37293  Sterimol/B2: 2.54486  Sterimol/B3: 4.87557
  Sterimol/B4: 7.02155  Sterimol/L: 11.3909 
 
 Surface and Volume Properties
  Accessible surface: 414.989  Positive charged surface: 260.428  Negative charged surface: 154.561  Volume: 193.875
  Hydrophobic surface: 268.491  Hydrophilic surface: 146.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00229023
ASINEX-ZINC01104505