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


PUBCHEM-ZINC05513508

 MMsINC code: MMs03293340
Type: Neutral
Formula: C13H20NO5P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OCC)(=O)CCCCC
InChI:   InChI=1/C13H20NO5P/c1-3-5-6-11-20(17,18-4-2)19-13-9-7-12(8-10-13)14(15)16/h7-10H,3-6,11H2,1-2H3/t20-/m1/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)=44.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.279 g/mol  logS: -3.99032  SlogP: 3.3232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796391  Sterimol/B1: 2.69083  Sterimol/B2: 3.03223  Sterimol/B3: 3.72188
  Sterimol/B4: 10.2681  Sterimol/L: 15.2105 
 
 Surface and Volume Properties
  Accessible surface: 568.042  Positive charged surface: 344.132  Negative charged surface: 223.911  Volume: 279.625
  Hydrophobic surface: 409.795  Hydrophilic surface: 158.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.