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


IBS-ZINC02090628

 MMsINC code: MMs01782139
Type: Ionized
Formula: C8H14NO4-
SMILES:   O1CC(NCC(=O)[O-])C(O)(CC1)C
InChI:   InChI=1/C8H15NO4/c1-8(12)2-3-13-5-6(8)9-4-7(10)11/h6,9,12H,2-5H2,1H3,(H,10,11)/p-1/t6-,8+/m1/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)=60.0783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.203 g/mol  logS: -0.23169  SlogP: -2.1342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184149  Sterimol/B1: 2.18486  Sterimol/B2: 3.25437  Sterimol/B3: 3.50141
  Sterimol/B4: 6.14343  Sterimol/L: 10.6422 
 
 Surface and Volume Properties
  Accessible surface: 362.239  Positive charged surface: 250.792  Negative charged surface: 111.447  Volume: 176.125
  Hydrophobic surface: 210.498  Hydrophilic surface: 151.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs01782138
IBS-ZINC02090628