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


NANOSIN-ZINC04763712

 MMsINC code: MMs02212529
Type: Neutral
Formula: C13H18N2O5
SMILES:   OC(C(O)C(O)\C=N\NC(=O)c1ccccc1)C(O)C
InChI:   InChI=1/C13H18N2O5/c1-8(16)11(18)12(19)10(17)7-14-15-13(20)9-5-3-2-4-6-9/h2-8,10-12,16-19H,1H3,(H,15,20)/b14-7+/t8-,10-,11+,12-/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)=104.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.296 g/mol  logS: -1.2873  SlogP: -1.1343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385626  Sterimol/B1: 3.5471  Sterimol/B2: 3.67956  Sterimol/B3: 4.1089
  Sterimol/B4: 4.13721  Sterimol/L: 17.9345 
 
 Surface and Volume Properties
  Accessible surface: 536.407  Positive charged surface: 335.661  Negative charged surface: 200.746  Volume: 263.375
  Hydrophobic surface: 305.043  Hydrophilic surface: 231.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.