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


NCID-ZINC05760736

 MMsINC code: MMs02496224
Type: Neutral
Formula: C15H7NO6
SMILES:   O1c2c3c(C(=O)c4c(cccc4)C3=O)c([N+](=O)[O-])cc2OC1
InChI:   InChI=1/C15H7NO6/c17-13-7-3-1-2-4-8(7)14(18)12-11(13)9(16(19)20)5-10-15(12)22-6-21-10/h1-5H,6H2

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)=92.4313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.222 g/mol  logS: -4.63033  SlogP: 2.0989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0128971  Sterimol/B1: 2.63502  Sterimol/B2: 2.70007  Sterimol/B3: 4.41927
  Sterimol/B4: 5.68718  Sterimol/L: 12.9399 
 
 Surface and Volume Properties
  Accessible surface: 448.48  Positive charged surface: 229.831  Negative charged surface: 218.65  Volume: 237.625
  Hydrophobic surface: 268.635  Hydrophilic surface: 179.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.