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


ALFAAESAR-ZINC04763053

 MMsINC code: MMs00024993
Type: Neutral
Formula: C7H13NO3
SMILES:   OC(=O)C(NC(=O)C)CCC
InChI:   InChI=1/C7H13NO3/c1-3-4-6(7(10)11)8-5(2)9/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-/m1/s1

Download   format file 
Drug Similarity  |  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)=13.5643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: -0.81051  SlogP: 0.3758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110157  Sterimol/B1: 2.45375  Sterimol/B2: 2.65044  Sterimol/B3: 3.30716
  Sterimol/B4: 6.63575  Sterimol/L: 10.6985 
 
 Surface and Volume Properties
  Accessible surface: 364.184  Positive charged surface: 237.499  Negative charged surface: 126.685  Volume: 157.5
  Hydrophobic surface: 209.321  Hydrophilic surface: 154.863
 
 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


MMs00024994
ALFAAESAR-ZINC04763053