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


PUBCHEM-ZINC06521235

 MMsINC code: MMs03779640
Type: Neutral
Formula: C11H15N2O6P
SMILES:   P(O)(O)(=O)CCC1OC(N2C=C(C)C(=O)NC2=O)C=C1
InChI:   InChI=1/C11H15N2O6P/c1-7-6-13(11(15)12-10(7)14)9-3-2-8(19-9)4-5-20(16,17)18/h2-3,6,8-9H,4-5H2,1H3,(H,12,14,15)(H2,16,17,18)/t8-,9+/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)=-33.4662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.223 g/mol  logS: -0.53429  SlogP: -0.7793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185132  Sterimol/B1: 3.0044  Sterimol/B2: 3.65285  Sterimol/B3: 4.84449
  Sterimol/B4: 6.35994  Sterimol/L: 12.4336 
 
 Surface and Volume Properties
  Accessible surface: 457.32  Positive charged surface: 260.126  Negative charged surface: 197.193  Volume: 246.75
  Hydrophobic surface: 219.35  Hydrophilic surface: 237.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.