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


NCID-ZINC05411523

 MMsINC code: MMs02460254
Type: Neutral
Formula: C16H27NO6
SMILES:   OC(C(O)C(O)CO)C(O)C(=O)NC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C16H27NO6/c18-7-11(19)12(20)13(21)14(22)15(23)17-16-4-8-1-9(5-16)3-10(2-8)6-16/h8-14,18-22H,1-7H2,(H,17,23)/t8-,9+,10-,11-,12-,13-,14+,16-/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)=109.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.393 g/mol  logS: -1.57689  SlogP: -1.4927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959217  Sterimol/B1: 2.34149  Sterimol/B2: 3.18234  Sterimol/B3: 4.60912
  Sterimol/B4: 5.89806  Sterimol/L: 16.5348 
 
 Surface and Volume Properties
  Accessible surface: 542.165  Positive charged surface: 413.471  Negative charged surface: 128.693  Volume: 305.125
  Hydrophobic surface: 336.888  Hydrophilic surface: 205.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.