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


PUBCHEM-ZINC05934339

 MMsINC code: MMs03452131
Type: Neutral
Formula: C12H19N2O3-
SMILES:   OC(C[NH-])CN(CC(O)CO)c1ccccc1
InChI:   InChI=1/C12H19N2O3/c13-6-11(16)7-14(8-12(17)9-15)10-4-2-1-3-5-10/h1-5,11-13,15-17H,6-9H2/q-1/t11-,12-/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)=101.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.295 g/mol  logS: -0.42042  SlogP: -0.51  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103398  Sterimol/B1: 2.55866  Sterimol/B2: 2.98087  Sterimol/B3: 3.12138
  Sterimol/B4: 8.59606  Sterimol/L: 12.8455 
 
 Surface and Volume Properties
  Accessible surface: 470.97  Positive charged surface: 308.681  Negative charged surface: 162.289  Volume: 238
  Hydrophobic surface: 288.494  Hydrophilic surface: 182.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 2
 
 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.