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


CHEMBLOCK-ZINC04580787

 MMsINC code: MMs00559301
Type: Ionized
Formula: C13H15ClNO6-
SMILES:   Clc1cc(NC2OC(C)C(O)C(O)C2O)c(cc1)C(=O)[O-]
InChI:   InChI=1/C13H16ClNO6/c1-5-9(16)10(17)11(18)12(21-5)15-8-4-6(14)2-3-7(8)13(19)20/h2-5,9-12,15-18H,1H3,(H,19,20)/p-1/t5-,9+,10-,11-,12+/m0/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)=63.4964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.717 g/mol  logS: -2.03728  SlogP: -1.0571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05326  Sterimol/B1: 2.61566  Sterimol/B2: 3.39998  Sterimol/B3: 3.51816
  Sterimol/B4: 7.12892  Sterimol/L: 13.4173 
 
 Surface and Volume Properties
  Accessible surface: 486.99  Positive charged surface: 247.883  Negative charged surface: 239.107  Volume: 263
  Hydrophobic surface: 282.672  Hydrophilic surface: 204.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:  
   
Parent related molecule:


MMs00559300
CHEMBLOCK-ZINC04580787