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


ENAMINE-ZINC03421592

 MMsINC code: MMs01432230
Type: Neutral
Formula: C15H14ClN3O5
SMILES:   Clc1cc(ccc1)C(OCC(=O)Nc1nc(OC)cc(OC)n1)=O
InChI:   InChI=1/C15H14ClN3O5/c1-22-12-7-13(23-2)19-15(18-12)17-11(20)8-24-14(21)9-4-3-5-10(16)6-9/h3-7H,8H2,1-2H3,(H,17,18,19,20)

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)=27.1023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.746 g/mol  logS: -4.72521  SlogP: 1.9427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0060856  Sterimol/B1: 2.37564  Sterimol/B2: 2.37685  Sterimol/B3: 2.5747
  Sterimol/B4: 7.99951  Sterimol/L: 18.172 
 
 Surface and Volume Properties
  Accessible surface: 608.62  Positive charged surface: 391.757  Negative charged surface: 216.862  Volume: 302.75
  Hydrophobic surface: 467.4  Hydrophilic surface: 141.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.