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


ACROSORGANICS-ZINC03782550

 MMsINC code: MMs00015074
Type: Neutral
Formula: C5H9NO3
SMILES:   OC(=O)CCC(=O)CN
InChI:   InChI=1/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)

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)=10.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: 0.62707  SlogP: -0.621  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.043252  Sterimol/B1: 2.43142  Sterimol/B2: 2.50119  Sterimol/B3: 2.67634
  Sterimol/B4: 3.68162  Sterimol/L: 11.6668 
 
 Surface and Volume Properties
  Accessible surface: 313.285  Positive charged surface: 219.253  Negative charged surface: 94.0318  Volume: 123.375
  Hydrophobic surface: 117.584  Hydrophilic surface: 195.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.