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


NCID-ZINC05188282

 MMsINC code: MMs02447069
Type: Neutral
Formula: C9H13NO4
SMILES:   O(C(=O)C1N(CCC1)C(=O)C(=O)C)C
InChI:   InChI=1/C9H13NO4/c1-6(11)8(12)10-5-3-4-7(10)9(13)14-2/h7H,3-5H2,1-2H3/t7-/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)=53.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.206 g/mol  logS: -0.95638  SlogP: -0.2606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928303  Sterimol/B1: 2.6846  Sterimol/B2: 3.13406  Sterimol/B3: 3.13954
  Sterimol/B4: 6.74778  Sterimol/L: 12.1485 
 
 Surface and Volume Properties
  Accessible surface: 399.212  Positive charged surface: 289.977  Negative charged surface: 109.234  Volume: 185.375
  Hydrophobic surface: 313.895  Hydrophilic surface: 85.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.