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


NCID-ZINC01687948

 MMsINC code: MMs02320572
Type: Neutral
Formula: C13H22O3
SMILES:   O(C(=O)CC1(O)CCCCC1)C1CCCC1
InChI:   InChI=1/C13H22O3/c14-12(16-11-6-2-3-7-11)10-13(15)8-4-1-5-9-13/h11,15H,1-10H2

Download   format file 
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)=36.5328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.316 g/mol  logS: -2.10515  SlogP: 2.5575  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0782197  Sterimol/B1: 3.16424  Sterimol/B2: 3.21867  Sterimol/B3: 3.5617
  Sterimol/B4: 4.46785  Sterimol/L: 14.3096 
 
 Surface and Volume Properties
  Accessible surface: 468.754  Positive charged surface: 366.538  Negative charged surface: 102.216  Volume: 233.375
  Hydrophobic surface: 420.738  Hydrophilic surface: 48.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.