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


PUBCHEM-ZINC06293918

 MMsINC code: MMs03661502
Type: Neutral
Formula: C18H27NO9
SMILES:   O1CC(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1NC(OC1CCCCC1)=O
InChI:   InChI=1/C18H27NO9/c1-10(20)25-14-9-24-17(16(27-12(3)22)15(14)26-11(2)21)19-18(23)28-13-7-5-4-6-8-13/h13-17H,4-9H2,1-3H3,(H,19,23)/t14-,15-,16-,17-/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)=26.3465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.412 g/mol  logS: -2.72987  SlogP: 1.1967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951364  Sterimol/B1: 2.37648  Sterimol/B2: 3.61765  Sterimol/B3: 5.56143
  Sterimol/B4: 8.76485  Sterimol/L: 18.3044 
 
 Surface and Volume Properties
  Accessible surface: 690.769  Positive charged surface: 471.373  Negative charged surface: 219.396  Volume: 364.375
  Hydrophobic surface: 547.773  Hydrophilic surface: 142.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.