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


CHEMBRIDGE-ZINC04803514

 MMsINC code: MMs00787248
Type: Neutral
Formula: C12H13NO7
SMILES:   O(C(C(O)=O)C)c1c(cc([N+](=O)[O-])cc1OCC)C=O
InChI:   InChI=1/C12H13NO7/c1-3-19-10-5-9(13(17)18)4-8(6-14)11(10)20-7(2)12(15)16/h4-7H,3H2,1-2H3,(H,15,16)/t7-/m1/s1

Download   format file 
Drug Similarity  |  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)=75.7571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.236 g/mol  logS: -2.93224  SlogP: 1.6579  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0692532  Sterimol/B1: 2.1233  Sterimol/B2: 2.70942  Sterimol/B3: 3.37906
  Sterimol/B4: 9.77205  Sterimol/L: 13.3369 
 
 Surface and Volume Properties
  Accessible surface: 476.681  Positive charged surface: 254.958  Negative charged surface: 221.723  Volume: 239.375
  Hydrophobic surface: 206.507  Hydrophilic surface: 270.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00787249
CHEMBRIDGE-ZINC04803514