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


PUBCHEM-ZINC05456063

 MMsINC code: MMs03274717
Type: Neutral
Formula: C7H14N2O3
SMILES:   OC(=O)C(NC(C)C)CC(=O)N
InChI:   InChI=1/C7H14N2O3/c1-4(2)9-5(7(11)12)3-6(8)10/h4-5,9H,3H2,1-2H3,(H2,8,10)(H,11,12)/t5-/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)=27.6863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.2 g/mol  logS: -0.16822  SlogP: -0.687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861404  Sterimol/B1: 2.24644  Sterimol/B2: 2.66472  Sterimol/B3: 2.9407
  Sterimol/B4: 7.25221  Sterimol/L: 10.6627 
 
 Surface and Volume Properties
  Accessible surface: 365.614  Positive charged surface: 254.689  Negative charged surface: 110.924  Volume: 164.625
  Hydrophobic surface: 145.472  Hydrophilic surface: 220.142
 
 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.