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


PUBCHEM-ZINC05497735

 MMsINC code: MMs03287093
Type: Neutral
Formula: C11H12NO4P
SMILES:   P1(Oc2ccc([N+](=O)[O-])cc2)(=O)C=C(CC1)C
InChI:   InChI=1/C11H12NO4P/c1-9-6-7-17(15,8-9)16-11-4-2-10(3-5-11)12(13)14/h2-5,8H,6-7H2,1H3/t17-/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)=66.9857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.194 g/mol  logS: -2.16941  SlogP: 2.489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057106  Sterimol/B1: 2.28264  Sterimol/B2: 2.82665  Sterimol/B3: 3.50695
  Sterimol/B4: 6.17242  Sterimol/L: 13.5496 
 
 Surface and Volume Properties
  Accessible surface: 446.257  Positive charged surface: 221.57  Negative charged surface: 224.687  Volume: 220.75
  Hydrophobic surface: 310.027  Hydrophilic surface: 136.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.