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


PUBCHEM-ZINC05883612

 MMsINC code: MMs03427550
Type: Ionized
Formula: C8H16NO3+
SMILES:   OC1C([NH3+])C(O)CCC1C(=O)C
InChI:   InChI=1/C8H15NO3/c1-4(10)5-2-3-6(11)7(9)8(5)12/h5-8,11-12H,2-3,9H2,1H3/p+1/t5-,6-,7-,8+/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)=23.0476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.22 g/mol  logS: 0.5  SlogP: -1.6823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183448  Sterimol/B1: 2.98914  Sterimol/B2: 3.09436  Sterimol/B3: 3.48019
  Sterimol/B4: 4.67136  Sterimol/L: 10.7188 
 
 Surface and Volume Properties
  Accessible surface: 352.501  Positive charged surface: 267.419  Negative charged surface: 85.0814  Volume: 169
  Hydrophobic surface: 211.657  Hydrophilic surface: 140.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:  
   
Parent related molecule:


MMs03427549
PUBCHEM-ZINC05883612