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


IBS-ZINC02139752

 MMsINC code: MMs01794609
Type: Ionized
Formula: C8H14NO6P-2
SMILES:   P(=O)([O-])(CCC([NH3+])(C(=O)[O-])C)CCC(=O)[O-]
InChI:   InChI=1/C8H16NO6P/c1-8(9,7(12)13)3-5-16(14,15)4-2-6(10)11/h2-5,9H2,1H3,(H,10,11)(H,12,13)(H,14,15)/p-2/t8-/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)=-22.2393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.175 g/mol  logS: 0.32639  SlogP: -5.1648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174429  Sterimol/B1: 2.42637  Sterimol/B2: 2.73603  Sterimol/B3: 4.62066
  Sterimol/B4: 5.34931  Sterimol/L: 12.8523 
 
 Surface and Volume Properties
  Accessible surface: 424.613  Positive charged surface: 216.547  Negative charged surface: 208.066  Volume: 205.625
  Hydrophobic surface: 152.349  Hydrophilic surface: 272.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 6  Basic groups: 1
  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:


MMs01794608
IBS-ZINC02139752