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


ACROSORGANICS-ZINC01646613

 MMsINC code: MMs00010154
Type: Neutral
Formula: C13H18O3
SMILES:   O(CCCCCC)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H18O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15)

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)=32.1782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.284 g/mol  logS: -3.4793  SlogP: 3.3439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146095  Sterimol/B1: 2.37547  Sterimol/B2: 2.37585  Sterimol/B3: 3.42061
  Sterimol/B4: 4.4037  Sterimol/L: 17.5308 
 
 Surface and Volume Properties
  Accessible surface: 489.798  Positive charged surface: 334.084  Negative charged surface: 155.714  Volume: 229.75
  Hydrophobic surface: 365.546  Hydrophilic surface: 124.252
 
 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


MMs00010155
ACROSORGANICS-ZINC01646613