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


PUBCHEM-ZINC02043201

 MMsINC code: MMs02863941
Type: Ionized
Formula: C12H14N2O8P-
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)/p-1

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)=28.3974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.224 g/mol  logS: -2.27106  SlogP: -1.2649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147398  Sterimol/B1: 2.59467  Sterimol/B2: 3.18657  Sterimol/B3: 3.26606
  Sterimol/B4: 4.90441  Sterimol/L: 21.0772 
 
 Surface and Volume Properties
  Accessible surface: 575.268  Positive charged surface: 280.892  Negative charged surface: 294.377  Volume: 278.875
  Hydrophobic surface: 279.356  Hydrophilic surface: 295.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  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:  
   
Parent related molecule:


MMs02863940
PUBCHEM-ZINC02043201