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


NCID-ZINC05188226

 MMsINC code: MMs02447065
Type: Neutral
Formula: C9H13NO4
SMILES:   O1C2C1C(=O)CCC2CC(N)C(O)=O
InChI:   InChI=1/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5+,7-,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)=38.1537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.206 g/mol  logS: -0.4112  SlogP: -0.4651  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158484  Sterimol/B1: 2.44628  Sterimol/B2: 2.52951  Sterimol/B3: 4.2926
  Sterimol/B4: 5.07109  Sterimol/L: 12.0268 
 
 Surface and Volume Properties
  Accessible surface: 381.823  Positive charged surface: 245.589  Negative charged surface: 136.234  Volume: 179.125
  Hydrophobic surface: 169.717  Hydrophilic surface: 212.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.