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


NCID-ZINC01714304

 MMsINC code: MMs02340550
Type: Neutral
Formula: C8H15NO4
SMILES:   O(C(=O)C(NC(=O)C)C(O)C)CC
InChI:   InChI=1/C8H15NO4/c1-4-13-8(12)7(5(2)10)9-6(3)11/h5,7,10H,4H2,1-3H3,(H,9,11)/t5-,7-/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)=36.7708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.63052  SlogP: -0.565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607768  Sterimol/B1: 2.8346  Sterimol/B2: 3.28074  Sterimol/B3: 3.67753
  Sterimol/B4: 4.72789  Sterimol/L: 13.2002 
 
 Surface and Volume Properties
  Accessible surface: 397.319  Positive charged surface: 269.295  Negative charged surface: 128.023  Volume: 182.375
  Hydrophobic surface: 255.766  Hydrophilic surface: 141.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.