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


PUBCHEM-ZINC06567587

 MMsINC code: MMs03801572
Type: Neutral
Formula: C18H10ClNO6
SMILES:   Clc1cc(ccc1O)C1(OC(=O)c2c3c1ccc([N+](=O)[O-])c3ccc2)O
InChI:   InChI=1/C18H10ClNO6/c19-13-8-9(4-7-15(13)21)18(23)12-5-6-14(20(24)25)10-2-1-3-11(16(10)12)17(22)26-18/h1-8,21,23H/t18-/m1/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)=110.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.732 g/mol  logS: -6.55078  SlogP: 3.7823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104532  Sterimol/B1: 3.66634  Sterimol/B2: 4.27217  Sterimol/B3: 4.44295
  Sterimol/B4: 7.02647  Sterimol/L: 14.4825 
 
 Surface and Volume Properties
  Accessible surface: 535.758  Positive charged surface: 206.211  Negative charged surface: 318.844  Volume: 295.125
  Hydrophobic surface: 330.47  Hydrophilic surface: 205.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.