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


NCID-ZINC01581980

 MMsINC code: MMs02239156
Type: Neutral
Formula: C16H23NO5
SMILES:   O1C2C(OC(OC2)CCC)C(O)C(O)C1Nc1ccccc1
InChI:   InChI=1/C16H23NO5/c1-2-6-12-20-9-11-15(22-12)13(18)14(19)16(21-11)17-10-7-4-3-5-8-10/h3-5,7-8,11-19H,2,6,9H2,1H3/t11-,12-,13-,14+,15-,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)=90.6741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.362 g/mol  logS: -2.30752  SlogP: 1.0868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576293  Sterimol/B1: 3.13326  Sterimol/B2: 3.16404  Sterimol/B3: 3.67818
  Sterimol/B4: 6.2845  Sterimol/L: 17.799 
 
 Surface and Volume Properties
  Accessible surface: 567.729  Positive charged surface: 398.715  Negative charged surface: 169.014  Volume: 295
  Hydrophobic surface: 435.935  Hydrophilic surface: 131.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.