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


NCID-ZINC04536599

 MMsINC code: MMs02390401
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+/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)=89.6189 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: 0.0621073  Sterimol/B1: 2.80633  Sterimol/B2: 3.57382  Sterimol/B3: 4.07731
  Sterimol/B4: 5.40498  Sterimol/L: 16.7067 
 
 Surface and Volume Properties
  Accessible surface: 509.837  Positive charged surface: 307.934  Negative charged surface: 201.903  Volume: 255.5
  Hydrophobic surface: 289.293  Hydrophilic surface: 220.544
 
 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.