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


PUBCHEM-ZINC05765076

 MMsINC code: MMs03378611
Type: Neutral
Formula: C11H16N2O5
SMILES:   O1C(CO)C(OC)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H16N2O5/c1-6-4-13(11(16)12-10(6)15)9-3-7(17-2)8(5-14)18-9/h4,7-9,14H,3,5H2,1-2H3,(H,12,15,16)/t7-,8+,9+/m0/s1

Download   format file 
Drug Similarity  |  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)=22.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.258 g/mol  logS: -0.63809  SlogP: -0.4357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143842  Sterimol/B1: 2.72202  Sterimol/B2: 4.32874  Sterimol/B3: 4.9604
  Sterimol/B4: 5.27582  Sterimol/L: 13.1573 
 
 Surface and Volume Properties
  Accessible surface: 463.689  Positive charged surface: 336.281  Negative charged surface: 127.408  Volume: 228.75
  Hydrophobic surface: 295.64  Hydrophilic surface: 168.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.