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


PUBCHEM-ZINC04832990

 MMsINC code: MMs03177509
Type: Neutral
Formula: C16H27NO6
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)NCCCC)(C)C
InChI:   InChI=1/C16H27NO6/c1-6-7-8-17-13(18)11-9-10(21-15(2,3)20-9)12-14(19-11)23-16(4,5)22-12/h9-12,14H,6-8H2,1-5H3,(H,17,18)/t9-,10-,11-,12+,14-/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)=77.5507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.393 g/mol  logS: -3.26852  SlogP: 1.2992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682549  Sterimol/B1: 3.30749  Sterimol/B2: 3.86244  Sterimol/B3: 3.96176
  Sterimol/B4: 6.35016  Sterimol/L: 17.6638 
 
 Surface and Volume Properties
  Accessible surface: 606.015  Positive charged surface: 423.421  Negative charged surface: 182.594  Volume: 317.875
  Hydrophobic surface: 403.722  Hydrophilic surface: 202.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.