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


PUBCHEM-ZINC03636456

 MMsINC code: MMs03030010
Type: Neutral
Formula: C14H22NO4P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(=O)(CC(C)C)CC(C)C
InChI:   InChI=1/C14H22NO4P/c1-11(2)9-20(18,10-12(3)4)19-14-7-5-13(6-8-14)15(16)17/h5-8,11-12H,9-10H2,1-4H3

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)=67.6785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.307 g/mol  logS: -3.31063  SlogP: 3.4935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107322  Sterimol/B1: 2.45415  Sterimol/B2: 3.86698  Sterimol/B3: 4.40762
  Sterimol/B4: 8.14491  Sterimol/L: 12.6735 
 
 Surface and Volume Properties
  Accessible surface: 507.362  Positive charged surface: 277.277  Negative charged surface: 230.085  Volume: 286.125
  Hydrophobic surface: 325.036  Hydrophilic surface: 182.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.