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


IFLAB-ZINC00139487

 MMsINC code: MMs01975009
Type: Neutral
Formula: C14H11Cl2NO4
SMILES:   Clc1cc(Cl)cnc1Oc1ccc(OC(C(O)=O)C)cc1
InChI:   InChI=1/C14H11Cl2NO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)/t8-/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)=82.1486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.151 g/mol  logS: -4.06272  SlogP: 4.0326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538061  Sterimol/B1: 3.05808  Sterimol/B2: 3.07043  Sterimol/B3: 3.73547
  Sterimol/B4: 5.94038  Sterimol/L: 16.3945 
 
 Surface and Volume Properties
  Accessible surface: 551.196  Positive charged surface: 263.137  Negative charged surface: 288.059  Volume: 268.625
  Hydrophobic surface: 421.622  Hydrophilic surface: 129.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01975010
IFLAB-ZINC00139487