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


PUBCHEM-ZINC05138493

 MMsINC code: MMs03210496
Type: Neutral
Formula: C7H14N2O3
SMILES:   O=C(NCC(=O)NO)C(CC)C
InChI:   InChI=1/C7H14N2O3/c1-3-5(2)7(11)8-4-6(10)9-12/h5,12H,3-4H2,1-2H3,(H,8,11)(H,9,10)/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)=44.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.2 g/mol  logS: -0.77118  SlogP: -0.3459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433906  Sterimol/B1: 2.5583  Sterimol/B2: 3.3052  Sterimol/B3: 3.47987
  Sterimol/B4: 3.68981  Sterimol/L: 14.2126 
 
 Surface and Volume Properties
  Accessible surface: 389.011  Positive charged surface: 262.065  Negative charged surface: 126.947  Volume: 167.75
  Hydrophobic surface: 175.853  Hydrophilic surface: 213.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.