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


PUBCHEM-ZINC06294888

 MMsINC code: MMs03663424
Type: Neutral
Formula: C13H17N2O8P
SMILES:   P(OCC1OC(n2c3c(nc2)cc(OC)cc3)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C13H17N2O8P/c1-21-7-2-3-9-8(4-7)14-6-15(9)13-12(17)11(16)10(23-13)5-22-24(18,19)20/h2-4,6,10-13,16-17H,5H2,1H3,(H2,18,19,20)/t10-,11+,12+,13+/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)=31.5472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.259 g/mol  logS: -1.10114  SlogP: -1.2013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442785  Sterimol/B1: 3.22433  Sterimol/B2: 3.49951  Sterimol/B3: 4.03201
  Sterimol/B4: 5.66614  Sterimol/L: 17.7202 
 
 Surface and Volume Properties
  Accessible surface: 565.664  Positive charged surface: 365.044  Negative charged surface: 200.62  Volume: 290.75
  Hydrophobic surface: 286.33  Hydrophilic surface: 279.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03663425
PUBCHEM-ZINC06294888