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


SIAL-ZINC04764152

 MMsINC code: MMs03924881
Type: Neutral
Formula: C5H9NO3
SMILES:   OC(=O)C(NC=O)CC
InChI:   InChI=1/C5H9NO3/c1-2-4(5(8)9)6-3-7/h3-4H,2H2,1H3,(H,6,7)(H,8,9)/t4-/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)=11.5012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: -0.18421  SlogP: -0.4044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200414  Sterimol/B1: 2.79887  Sterimol/B2: 3.02759  Sterimol/B3: 4.12057
  Sterimol/B4: 4.55108  Sterimol/L: 8.69895 
 
 Surface and Volume Properties
  Accessible surface: 303.214  Positive charged surface: 201.973  Negative charged surface: 101.241  Volume: 121.625
  Hydrophobic surface: 120.902  Hydrophilic surface: 182.312
 
 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


MMs03924882
SIAL-ZINC04764152