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


NCID-ZINC01593061

 MMsINC code: MMs02247392
Type: Neutral
Formula: C13H24O3
SMILES:   OC1(CCCCC1)C(C(C(C)C)C)C(O)=O
InChI:   InChI=1/C13H24O3/c1-9(2)10(3)11(12(14)15)13(16)7-5-4-6-8-13/h9-11,16H,4-8H2,1-3H3,(H,14,15)/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)=70.4196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.332 g/mol  logS: -2.99955  SlogP: 2.6745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20257  Sterimol/B1: 3.08822  Sterimol/B2: 3.61512  Sterimol/B3: 3.84779
  Sterimol/B4: 6.17659  Sterimol/L: 12.5004 
 
 Surface and Volume Properties
  Accessible surface: 426.652  Positive charged surface: 310.776  Negative charged surface: 115.876  Volume: 237
  Hydrophobic surface: 293.454  Hydrophilic surface: 133.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02247393
NCID-ZINC01593061