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


PUBCHEM-ZINC03869329

 MMsINC code: MMs03078465
Type: Neutral
Formula: C8H15N2O9P
SMILES:   P(OCC1OC(NC(=O)CNC=O)C(O)C1O)(O)(O)=O
InChI:   InChI=1/C8H15N2O9P/c11-3-9-1-5(12)10-8-7(14)6(13)4(19-8)2-18-20(15,16)17/h3-4,6-8,13-14H,1-2H2,(H,9,11)(H,10,12)(H2,15,16,17)/t4-,6-,7+,8-/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)=-16.8066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.187 g/mol  logS: 0.81587  SlogP: -4.6656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718507  Sterimol/B1: 3.18387  Sterimol/B2: 3.42071  Sterimol/B3: 5.24375
  Sterimol/B4: 5.42336  Sterimol/L: 15.6825 
 
 Surface and Volume Properties
  Accessible surface: 528.635  Positive charged surface: 339.18  Negative charged surface: 189.456  Volume: 238.125
  Hydrophobic surface: 139.694  Hydrophilic surface: 388.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03078466
PUBCHEM-ZINC03869329