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


NCID-ZINC01628043

 MMsINC code: MMs02273869
Type: Neutral
Formula: C11H20O4
SMILES:   O(C(C(OC)=O)C)C(=O)CCCCCC
InChI:   InChI=1/C11H20O4/c1-4-5-6-7-8-10(12)15-9(2)11(13)14-3/h9H,4-8H2,1-3H3/t9-/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)=17.9028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.277 g/mol  logS: -3.0041  SlogP: 2.0615  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0324665  Sterimol/B1: 2.5043  Sterimol/B2: 3.5704  Sterimol/B3: 3.60192
  Sterimol/B4: 4.01602  Sterimol/L: 18.0071 
 
 Surface and Volume Properties
  Accessible surface: 498.198  Positive charged surface: 379.342  Negative charged surface: 118.856  Volume: 224.375
  Hydrophobic surface: 382.868  Hydrophilic surface: 115.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.