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


PUBCHEM-ZINC06071529

 MMsINC code: MMs03524351
Type: Neutral
Formula: C13H11NO3
SMILES:   OC1c2c3c(C1[N+](=O)[O-])c(ccc3ccc2)C
InChI:   InChI=1/C13H11NO3/c1-7-5-6-8-3-2-4-9-11(8)10(7)12(13(9)15)14(16)17/h2-6,12-13,15H,1H3/t12-,13+/m0/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)=78.9789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.235 g/mol  logS: -4.39081  SlogP: 2.70402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0810079  Sterimol/B1: 2.69711  Sterimol/B2: 3.84487  Sterimol/B3: 4.38633
  Sterimol/B4: 5.48962  Sterimol/L: 10.9849 
 
 Surface and Volume Properties
  Accessible surface: 401.796  Positive charged surface: 199.803  Negative charged surface: 192.78  Volume: 207.375
  Hydrophobic surface: 296.036  Hydrophilic surface: 105.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.