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


PUBCHEM-ZINC05472974

 MMsINC code: MMs03279455
Type: Neutral
Formula: C12H13NO6
SMILES:   O1c2cc([N+](=O)[O-])ccc2OC1(CC(OCC)=O)C
InChI:   InChI=1/C12H13NO6/c1-3-17-11(14)7-12(2)18-9-5-4-8(13(15)16)6-10(9)19-12/h4-6H,3,7H2,1-2H3/t12-/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)=54.7565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.237 g/mol  logS: -3.42518  SlogP: 2.0354  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0992576  Sterimol/B1: 2.71248  Sterimol/B2: 3.80778  Sterimol/B3: 4.26292
  Sterimol/B4: 6.46243  Sterimol/L: 14.9061 
 
 Surface and Volume Properties
  Accessible surface: 478.68  Positive charged surface: 267.426  Negative charged surface: 211.254  Volume: 231.5
  Hydrophobic surface: 306.831  Hydrophilic surface: 171.849
 
 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.