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


NCID-ZINC01868420

 MMsINC code: MMs02375587
Type: Neutral
Formula: C11H22O3
SMILES:   O(C(=O)CC(O)(CCCC(C)C)C)C
InChI:   InChI=1/C11H22O3/c1-9(2)6-5-7-11(3,13)8-10(12)14-4/h9,13H,5-8H2,1-4H3/t11-/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)=39.5627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.294 g/mol  logS: -2.59516  SlogP: 2.1268  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.068042  Sterimol/B1: 2.53993  Sterimol/B2: 3.28886  Sterimol/B3: 3.32725
  Sterimol/B4: 4.17447  Sterimol/L: 15.8232 
 
 Surface and Volume Properties
  Accessible surface: 455.412  Positive charged surface: 354.053  Negative charged surface: 101.359  Volume: 221.625
  Hydrophobic surface: 336.12  Hydrophilic surface: 119.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.