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


PUBCHEM-ZINC00837418

 MMsINC code: MMs02739263
Type: Neutral
Formula: C18H15ClN2O4
SMILES:   Clc1cc2nc(Oc3ccc(OC(C(OC)=O)C)cc3)cnc2cc1
InChI:   InChI=1/C18H15ClN2O4/c1-11(18(22)23-2)24-13-4-6-14(7-5-13)25-17-10-20-15-8-3-12(19)9-16(15)21-17/h3-11H,1-2H3/t11-/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)=112.328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.781 g/mol  logS: -4.2981  SlogP: 4.0158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482849  Sterimol/B1: 2.30582  Sterimol/B2: 3.3688  Sterimol/B3: 5.13295
  Sterimol/B4: 7.77174  Sterimol/L: 17.4214 
 
 Surface and Volume Properties
  Accessible surface: 619.664  Positive charged surface: 368.983  Negative charged surface: 250.681  Volume: 319.375
  Hydrophobic surface: 517.486  Hydrophilic surface: 102.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.