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


NCID-ZINC01719112

MMsINC code: MMs02344310

Type: Neutral
Formula: C11H14O3
SMILES:   O(CC(OC)=O)c1ccc(cc1C)C
InChI:   InChI=1/C11H14O3/c1-8-4-5-10(9(2)6-8)14-7-11(12)13-3/h4-6H,7H2,1-3H3

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)=48.4256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.23 g/mol  logS: -2.47782  SlogP: 1.85524  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0192709  Sterimol/B1: 2.51226  Sterimol/B2: 2.51307  Sterimol/B3: 3.16169
  Sterimol/B4: 5.54739  Sterimol/L: 14.469 
 
 Surface and Volume Properties
  Accessible surface: 430.98  Positive charged surface: 297.099  Negative charged surface: 133.881  Volume: 199.5
  Hydrophobic surface: 381.706  Hydrophilic surface: 49.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.