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


CHEMBRIDGE-ZINC01232075

 MMsINC code: MMs00692612
Type: Neutral
Formula: C16H15Cl2NO4
SMILES:   Clc1cc(Cl)cnc1Oc1ccc(OC(C(OCC)=O)C)cc1
InChI:   InChI=1/C16H15Cl2NO4/c1-3-21-16(20)10(2)22-12-4-6-13(7-5-12)23-15-14(18)8-11(17)9-19-15/h4-10H,3H2,1-2H3/t10-/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)=88.16 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.205 g/mol  logS: -4.80226  SlogP: 4.5111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502012  Sterimol/B1: 3.06806  Sterimol/B2: 3.9656  Sterimol/B3: 4.12626
  Sterimol/B4: 5.6751  Sterimol/L: 18.2902 
 
 Surface and Volume Properties
  Accessible surface: 613.126  Positive charged surface: 328.106  Negative charged surface: 285.02  Volume: 309.875
  Hydrophobic surface: 519.331  Hydrophilic surface: 93.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.