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


IBS-ZINC04062111

 MMsINC code: MMs01877897
Type: Neutral
Formula: C13H24O4
SMILES:   O1CCC(CC1(C)C)C(O)C(C(OCC)=O)C
InChI:   InChI=1/C13H24O4/c1-5-16-12(15)9(2)11(14)10-6-7-17-13(3,4)8-10/h9-11,14H,5-8H2,1-4H3/t9-,10+,11+/m0/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)=53.8531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.331 g/mol  logS: -1.63284  SlogP: 1.7517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917187  Sterimol/B1: 3.35805  Sterimol/B2: 3.68276  Sterimol/B3: 3.80506
  Sterimol/B4: 3.84516  Sterimol/L: 15.8629 
 
 Surface and Volume Properties
  Accessible surface: 486.214  Positive charged surface: 359.312  Negative charged surface: 126.902  Volume: 250.5
  Hydrophobic surface: 343.45  Hydrophilic surface: 142.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.