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


NCID-ZINC05843371

 MMsINC code: MMs02506147
Type: Neutral
Formula: C16H21NO4
SMILES:   O1C(OC)C2C(ON=C2c2c(cc(cc2C)C)C)C1OC
InChI:   InChI=1/C16H21NO4/c1-8-6-9(2)11(10(3)7-8)13-12-14(21-17-13)16(19-5)20-15(12)18-4/h6-7,12,14-16H,1-5H3/t12-,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)=93.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.347 g/mol  logS: -3.58264  SlogP: 2.30616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740407  Sterimol/B1: 3.24437  Sterimol/B2: 4.00598  Sterimol/B3: 4.74455
  Sterimol/B4: 5.32753  Sterimol/L: 15.5367 
 
 Surface and Volume Properties
  Accessible surface: 514.092  Positive charged surface: 375.842  Negative charged surface: 138.25  Volume: 282.625
  Hydrophobic surface: 463.781  Hydrophilic surface: 50.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.