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


NCID-ZINC01655743

 MMsINC code: MMs02294342
Type: Neutral
Formula: C11H20O4
SMILES:   O(C(C(OCCCC)=O)C)C(=O)CCC
InChI:   InChI=1/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/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)=15.7925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.277 g/mol  logS: -2.50264  SlogP: 2.0615  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0318151  Sterimol/B1: 2.58865  Sterimol/B2: 3.14009  Sterimol/B3: 3.45348
  Sterimol/B4: 4.43759  Sterimol/L: 17.9769 
 
 Surface and Volume Properties
  Accessible surface: 503.256  Positive charged surface: 364.507  Negative charged surface: 138.749  Volume: 227.125
  Hydrophobic surface: 368.554  Hydrophilic surface: 134.702
 
 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.