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


PUBCHEM-ZINC06470881

 MMsINC code: MMs03751847
Type: Tautomer
Formula: C21H26N2O6
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N/C(C(O)=O)C)\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C21H26N2O6/c1-11(20(27)28)22-12(18-15(25)9-21(2,3)10-16(18)26)7-8-13-19-14(24)5-4-6-17(19)29-23-13/h11,18H,4-10H2,1-3H3,(H,27,28)/b22-12+/t11-/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)=96.9293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.447 g/mol  logS: -3.13973  SlogP: 2.61464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869667  Sterimol/B1: 2.38059  Sterimol/B2: 2.67582  Sterimol/B3: 4.95577
  Sterimol/B4: 9.25975  Sterimol/L: 16.1938 
 
 Surface and Volume Properties
  Accessible surface: 642.932  Positive charged surface: 405.629  Negative charged surface: 237.303  Volume: 372.875
  Hydrophobic surface: 411.452  Hydrophilic surface: 231.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs03751846
PUBCHEM-ZINC06470881