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


CHEMBLOCK-ZINC03856195

 MMsINC code: MMs00540481
Type: Neutral
Formula: C18H16N2O7
SMILES:   O1c2cc(ccc2OC1)C(NC(=O)Cc1ccc([N+](=O)[O-])cc1)CC(O)=O
InChI:   InChI=1/C18H16N2O7/c21-17(7-11-1-4-13(5-2-11)20(24)25)19-14(9-18(22)23)12-3-6-15-16(8-12)27-10-26-15/h1-6,8,14H,7,9-10H2,(H,19,21)(H,22,23)/t14-/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)=80.4117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.333 g/mol  logS: -3.98347  SlogP: 2.29367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096821  Sterimol/B1: 3.33465  Sterimol/B2: 4.29587  Sterimol/B3: 6.25945
  Sterimol/B4: 6.78321  Sterimol/L: 16.5046 
 
 Surface and Volume Properties
  Accessible surface: 607.725  Positive charged surface: 342.426  Negative charged surface: 265.299  Volume: 321.5
  Hydrophobic surface: 357.667  Hydrophilic surface: 250.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00540482
CHEMBLOCK-ZINC03856195