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


NCID-ZINC01574931

 MMsINC code: MMs02233909
Type: Ionized
Formula: C4H8NO6P-2
SMILES:   P(OC(C([NH3+])C(=O)[O-])C)(=O)([O-])[O-]
InChI:   InChI=1/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/p-2/t2-,3-/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)=10.3489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.083 g/mol  logS: 0.43091  SlogP: -5.4896  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174849  Sterimol/B1: 2.06834  Sterimol/B2: 2.70369  Sterimol/B3: 3.4065
  Sterimol/B4: 6.21594  Sterimol/L: 9.6413 
 
 Surface and Volume Properties
  Accessible surface: 337.726  Positive charged surface: 142.672  Negative charged surface: 195.053  Volume: 143.25
  Hydrophobic surface: 64.4689  Hydrophilic surface: 273.2571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 5  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:


MMs02233908
NCID-ZINC01574931