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


NCID-ZINC04536605

 MMsINC code: MMs02390404
Type: Neutral
Formula: C13H18N2O4
SMILES:   OC(C(NCc1ccccc1)C#N)C(O)C(O)CO
InChI:   InChI=1/C13H18N2O4/c14-6-10(12(18)13(19)11(17)8-16)15-7-9-4-2-1-3-5-9/h1-5,10-13,15-19H,7-8H2/t10-,11-,12-,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)=90.3937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.297 g/mol  logS: -0.69259  SlogP: -0.990216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492383  Sterimol/B1: 2.74656  Sterimol/B2: 3.49406  Sterimol/B3: 3.9865
  Sterimol/B4: 5.6673  Sterimol/L: 16.7512 
 
 Surface and Volume Properties
  Accessible surface: 505.95  Positive charged surface: 307.524  Negative charged surface: 198.426  Volume: 256.5
  Hydrophobic surface: 293.115  Hydrophilic surface: 212.835
 
 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.