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


NCID-ZINC05053047

 MMsINC code: MMs02434362
Type: Neutral
Formula: C16H24O5
SMILES:   O1C(C)(C2(O)C(OC)C(=O)CCC23OC3)C1CC=C(C)C
InChI:   InChI=1/C16H24O5/c1-10(2)5-6-12-14(3,21-12)16(18)13(19-4)11(17)7-8-15(16)9-20-15/h5,12-13,18H,6-9H2,1-4H3/t12-,13+,14-,15+,16+/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)=125.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.363 g/mol  logS: -2.35709  SlogP: 1.3782  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.252942  Sterimol/B1: 2.79189  Sterimol/B2: 3.68352  Sterimol/B3: 5.97115
  Sterimol/B4: 6.73397  Sterimol/L: 13.4547 
 
 Surface and Volume Properties
  Accessible surface: 512.764  Positive charged surface: 333.997  Negative charged surface: 178.768  Volume: 289.5
  Hydrophobic surface: 418.281  Hydrophilic surface: 94.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.