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


IBS-ZINC00501402

 MMsINC code: MMs01741423
Type: Neutral
Formula: C13H20O2
SMILES:   O=C1CCCCC1CC1CCCCC1=O
InChI:   InChI=1/C13H20O2/c14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)15/h10-11H,1-9H2/t10-,11-/m1/s1

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)=27.3495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.301 g/mol  logS: -1.86701  SlogP: 2.8951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139136  Sterimol/B1: 2.77311  Sterimol/B2: 3.10726  Sterimol/B3: 3.88787
  Sterimol/B4: 4.53644  Sterimol/L: 12.8486 
 
 Surface and Volume Properties
  Accessible surface: 423.875  Positive charged surface: 312.505  Negative charged surface: 111.371  Volume: 219.625
  Hydrophobic surface: 373.383  Hydrophilic surface: 50.492
 
 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.