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


NCID-ZINC04367169

 MMsINC code: MMs02384452
Type: Neutral
Formula: C13H22N2O4
SMILES:   OC(C(O)CNc1cc(C)c(cc1N)C)C(O)CO
InChI:   InChI=1/C13H22N2O4/c1-7-3-9(14)10(4-8(7)2)15-5-11(17)13(19)12(18)6-16/h3-4,11-13,15-19H,5-6,14H2,1-2H3/t11-,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)=108.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.329 g/mol  logS: -1.0399  SlogP: -0.62746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378517  Sterimol/B1: 3.05347  Sterimol/B2: 3.60783  Sterimol/B3: 4.07373
  Sterimol/B4: 5.43802  Sterimol/L: 16.8567 
 
 Surface and Volume Properties
  Accessible surface: 521.856  Positive charged surface: 364.379  Negative charged surface: 157.476  Volume: 265.125
  Hydrophobic surface: 304.765  Hydrophilic surface: 217.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.