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


NCID-ZINC05707265

 MMsINC code: MMs02488113
Type: Neutral
Formula: C15H22N2O9
SMILES:   O(C(=O)C1C(N(N(C(=O)C)C1C(OC)=O)C)(CC(OC)=O)C(OC)=O)C
InChI:   InChI=1/C15H22N2O9/c1-8(18)17-11(13(21)25-5)10(12(20)24-4)15(16(17)2,14(22)26-6)7-9(19)23-3/h10-11H,7H2,1-6H3/t10-,11+,15+/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)=130.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.346 g/mol  logS: -0.85727  SlogP: -1.499  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.27783  Sterimol/B1: 2.44557  Sterimol/B2: 2.9097  Sterimol/B3: 5.71509
  Sterimol/B4: 8.88923  Sterimol/L: 13.3548 
 
 Surface and Volume Properties
  Accessible surface: 571.279  Positive charged surface: 454.081  Negative charged surface: 117.198  Volume: 323.75
  Hydrophobic surface: 462.361  Hydrophilic surface: 108.918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.