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


NCID-ZINC05884284

 MMsINC code: MMs02509643
Type: Neutral
Formula: C11H13NO5
SMILES:   OC1C(O)C(N2C=CC(O)=CC2=O)C=C1CO
InChI:   InChI=1/C11H13NO5/c13-5-6-3-8(11(17)10(6)16)12-2-1-7(14)4-9(12)15/h1-4,8,10-11,13-14,16-17H,5H2/t8-,10-,11+/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)=55.5112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.227 g/mol  logS: -0.31506  SlogP: -1.1931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175434  Sterimol/B1: 2.31128  Sterimol/B2: 3.03098  Sterimol/B3: 4.7625
  Sterimol/B4: 5.71379  Sterimol/L: 12.326 
 
 Surface and Volume Properties
  Accessible surface: 426.688  Positive charged surface: 273.403  Negative charged surface: 153.285  Volume: 207.25
  Hydrophobic surface: 182.377  Hydrophilic surface: 244.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.