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


SIAL-ZINC02516853

 MMsINC code: MMs03914352
Type: Neutral
Formula: C5H9NO3
SMILES:   OC1CCNC1C(O)=O
InChI:   InChI=1/C5H9NO3/c7-3-1-2-6-4(3)5(8)9/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/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)=35.2734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: 0.49861  SlogP: -1.2062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195666  Sterimol/B1: 2.92411  Sterimol/B2: 3.23254  Sterimol/B3: 3.23544
  Sterimol/B4: 4.40126  Sterimol/L: 9.02249 
 
 Surface and Volume Properties
  Accessible surface: 297.37  Positive charged surface: 224.054  Negative charged surface: 73.3161  Volume: 116.25
  Hydrophobic surface: 134.087  Hydrophilic surface: 163.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.