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


NCID-ZINC04963873

 MMsINC code: MMs02420523
Type: Neutral
Formula: C8H15NO4
SMILES:   OC1C(O)C(NC(=O)C)CC1CO
InChI:   InChI=1/C8H15NO4/c1-4(11)9-6-2-5(3-10)7(12)8(6)13/h5-8,10,12-13H,2-3H2,1H3,(H,9,11)/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)=46.3555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: 0.41021  SlogP: -1.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979488  Sterimol/B1: 2.74238  Sterimol/B2: 3.06695  Sterimol/B3: 3.22456
  Sterimol/B4: 5.17624  Sterimol/L: 11.9691 
 
 Surface and Volume Properties
  Accessible surface: 389.37  Positive charged surface: 290.421  Negative charged surface: 98.9493  Volume: 176.375
  Hydrophobic surface: 215.57  Hydrophilic surface: 173.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.