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


PUBCHEM-ZINC05715017

 MMsINC code: MMs03356527
Type: Neutral
Formula: C13H20N2O3
SMILES:   OC(C(CO)(C)C)C(=O)NNCc1ccccc1
InChI:   InChI=1/C13H20N2O3/c1-13(2,9-16)11(17)12(18)15-14-8-10-6-4-3-5-7-10/h3-7,11,14,16-17H,8-9H2,1-2H3,(H,15,18)/t11-/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)=87.8019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.314 g/mol  logS: -1.42853  SlogP: 0.4532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832076  Sterimol/B1: 2.10482  Sterimol/B2: 3.90992  Sterimol/B3: 4.22647
  Sterimol/B4: 5.30689  Sterimol/L: 15.0691 
 
 Surface and Volume Properties
  Accessible surface: 489.499  Positive charged surface: 311.858  Negative charged surface: 177.641  Volume: 250.875
  Hydrophobic surface: 320.564  Hydrophilic surface: 168.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.