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


ACROSORGANICS-ZINC00120332

 MMsINC code: MMs00004265
Type: Neutral
Formula: C11H12O3
SMILES:   O1C(C1C(OCC)=O)c1ccccc1
InChI:   InChI=1/C11H12O3/c1-2-13-11(12)10-9(14-10)8-6-4-3-5-7-8/h3-7,9-10H,2H2,1H3/t9-,10+/m0/s1

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)=29.1311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.214 g/mol  logS: -2.3853  SlogP: 1.7851  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0355131  Sterimol/B1: 2.79428  Sterimol/B2: 2.99839  Sterimol/B3: 3.19033
  Sterimol/B4: 5.39787  Sterimol/L: 13.649 
 
 Surface and Volume Properties
  Accessible surface: 423.906  Positive charged surface: 262.373  Negative charged surface: 161.533  Volume: 190.125
  Hydrophobic surface: 340.898  Hydrophilic surface: 83.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.