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


NCID-ZINC04896172

 MMsINC code: MMs02413280
Type: Neutral
Formula: C20H34O7
SMILES:   O1CCCC1COC(=O)CCCCOCCCCC(OCC1OCCC1)=O
InChI:   InChI=1/C20H34O7/c21-19(26-15-17-7-5-13-24-17)9-1-3-11-23-12-4-2-10-20(22)27-16-18-8-6-14-25-18/h17-18H,1-16H2/t17-,18-/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)=54.8082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.485 g/mol  logS: -2.51048  SlogP: 2.788  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0106134  Sterimol/B1: 3.07009  Sterimol/B2: 3.36687  Sterimol/B3: 3.59262
  Sterimol/B4: 3.88691  Sterimol/L: 28.9027 
 
 Surface and Volume Properties
  Accessible surface: 789.509  Positive charged surface: 643.301  Negative charged surface: 146.208  Volume: 388.875
  Hydrophobic surface: 681.529  Hydrophilic surface: 107.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.