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


NCID-ZINC01696734

 MMsINC code: MMs02327453
Type: Neutral
Formula: C16H22N2O5
SMILES:   o1nc(cc1C(N1CCOCC1)C1CCCCC1=O)C(OC)=O
InChI:   InChI=1/C16H22N2O5/c1-21-16(20)12-10-14(23-17-12)15(18-6-8-22-9-7-18)11-4-2-3-5-13(11)19/h10-11,15H,2-9H2,1H3/t11-,15+/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)=96.9776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.361 g/mol  logS: -1.91908  SlogP: 1.6893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130485  Sterimol/B1: 3.55318  Sterimol/B2: 4.19367  Sterimol/B3: 5.09612
  Sterimol/B4: 7.24728  Sterimol/L: 15.0425 
 
 Surface and Volume Properties
  Accessible surface: 550.228  Positive charged surface: 426.792  Negative charged surface: 123.436  Volume: 299
  Hydrophobic surface: 442.69  Hydrophilic surface: 107.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02327454
NCID-ZINC01696734