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


NCID-ZINC05011233

 MMsINC code: MMs02427679
Type: Neutral
Formula: C12H19N2O5P
SMILES:   P(OCCN(C)c1ccc([N+](=O)[O-])cc1)(OCC)(=O)C
InChI:   InChI=1/C12H19N2O5P/c1-4-18-20(3,17)19-10-9-13(2)11-5-7-12(8-6-11)14(15)16/h5-8H,4,9-10H2,1-3H3/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)=74.2654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.267 g/mol  logS: -2.45057  SlogP: 1.8368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10908  Sterimol/B1: 2.668  Sterimol/B2: 4.57927  Sterimol/B3: 4.85604
  Sterimol/B4: 5.96595  Sterimol/L: 15.1182 
 
 Surface and Volume Properties
  Accessible surface: 525.759  Positive charged surface: 325.441  Negative charged surface: 200.318  Volume: 273.375
  Hydrophobic surface: 353.5  Hydrophilic surface: 172.259
 
 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.