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


NCID-ZINC01848197

 MMsINC code: MMs02371267
Type: Neutral
Formula: C8H13NO3
SMILES:   OC(=O)C1(NC(=O)C)CCCC1
InChI:   InChI=1/C8H13NO3/c1-6(10)9-8(7(11)12)4-2-3-5-8/h2-5H2,1H3,(H,9,10)(H,11,12)

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)=45.8675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -0.72223  SlogP: 0.5199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250437  Sterimol/B1: 2.53903  Sterimol/B2: 3.33667  Sterimol/B3: 3.60472
  Sterimol/B4: 5.68316  Sterimol/L: 10.3376 
 
 Surface and Volume Properties
  Accessible surface: 352.841  Positive charged surface: 242.236  Negative charged surface: 110.605  Volume: 162.25
  Hydrophobic surface: 243.746  Hydrophilic surface: 109.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02371268
NCID-ZINC01848197