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


PUBCHEM-ZINC05356291

 MMsINC code: MMs03247092
Type: Neutral
Formula: C13H17ClN2O5
SMILES:   Clc1ccc(cc1)C(=O)NNC1OC(C)C(O)C(O)C1O
InChI:   InChI=1/C13H17ClN2O5/c1-6-9(17)10(18)11(19)13(21-6)16-15-12(20)7-2-4-8(14)5-3-7/h2-6,9-11,13,16-19H,1H3,(H,15,20)/t6-,9-,10+,11+,13-/m1/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)=111.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.741 g/mol  logS: -1.85439  SlogP: -0.5981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673672  Sterimol/B1: 2.16601  Sterimol/B2: 2.43883  Sterimol/B3: 4.57648
  Sterimol/B4: 6.27152  Sterimol/L: 16.2975 
 
 Surface and Volume Properties
  Accessible surface: 536.567  Positive charged surface: 294.616  Negative charged surface: 241.951  Volume: 269.875
  Hydrophobic surface: 327.678  Hydrophilic surface: 208.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.