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


PUBCHEM-ZINC02043201

 MMsINC code: MMs02863940
Type: Neutral
Formula: C12H15N2O8P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(O)(=O)CCCC(=O)NCC(O)=O
InChI:   InChI=1/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)

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)=41.7693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.232 g/mol  logS: -2.01061  SlogP: 0.0698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031428  Sterimol/B1: 2.65034  Sterimol/B2: 2.9531  Sterimol/B3: 3.51927
  Sterimol/B4: 4.83373  Sterimol/L: 20.9144 
 
 Surface and Volume Properties
  Accessible surface: 580.46  Positive charged surface: 309.543  Negative charged surface: 270.917  Volume: 278.25
  Hydrophobic surface: 270.889  Hydrophilic surface: 309.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs02863941
PUBCHEM-ZINC02043201