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


ASINEX-ZINC00309301

 MMsINC code: MMs00115662
Type: Neutral
Formula: C16H14ClNO4
SMILES:   Clc1cc(NC(=O)C2Oc3c(OC2)cccc3)ccc1OC
InChI:   InChI=1/C16H14ClNO4/c1-20-12-7-6-10(8-11(12)17)18-16(19)15-9-21-13-4-2-3-5-14(13)22-15/h2-8,15H,9H2,1H3,(H,18,19)/t15-/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)=98.3316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.744 g/mol  logS: -4.41558  SlogP: 3.1271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125017  Sterimol/B1: 2.65464  Sterimol/B2: 2.87116  Sterimol/B3: 3.21445
  Sterimol/B4: 6.26271  Sterimol/L: 18.1636 
 
 Surface and Volume Properties
  Accessible surface: 548.402  Positive charged surface: 322.971  Negative charged surface: 225.431  Volume: 280.875
  Hydrophobic surface: 488.475  Hydrophilic surface: 59.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.