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


IBS-ZINC02139781

 MMsINC code: MMs01794620
Type: Ionized
Formula: C8H15NO7P-
SMILES:   P(O)(O)(=O)C(CCCCC([NH3+])C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C8H16NO7P/c9-5(7(10)11)3-1-2-4-6(8(12)13)17(14,15)16/h5-6H,1-4,9H2,(H,10,11)(H,12,13)(H2,14,15,16)/p-1/t5-,6-/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)=-81.6413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.182 g/mol  logS: 0.09235  SlogP: -4.8668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584683  Sterimol/B1: 2.86325  Sterimol/B2: 3.30043  Sterimol/B3: 4.06363
  Sterimol/B4: 4.18629  Sterimol/L: 14.6925 
 
 Surface and Volume Properties
  Accessible surface: 456.902  Positive charged surface: 255.639  Negative charged surface: 201.263  Volume: 216.125
  Hydrophobic surface: 126.848  Hydrophilic surface: 330.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 4  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01794619
IBS-ZINC02139781