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


NCID-ZINC01567145

 MMsINC code: MMs02228237
Type: Neutral
Formula: C9H18N2O4
SMILES:   O(CC)C(=O)NCCCCC(N)C(O)=O
InChI:   InChI=1/C9H18N2O4/c1-2-15-9(14)11-6-4-3-5-7(10)8(12)13/h7H,2-6,10H2,1H3,(H,11,14)(H,12,13)/t7-/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)=5.01407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.253 g/mol  logS: -0.45965  SlogP: 0.3147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304945  Sterimol/B1: 2.56467  Sterimol/B2: 2.7493  Sterimol/B3: 3.18713
  Sterimol/B4: 4.20446  Sterimol/L: 17.0298 
 
 Surface and Volume Properties
  Accessible surface: 477.296  Positive charged surface: 350.546  Negative charged surface: 126.751  Volume: 211.625
  Hydrophobic surface: 241.927  Hydrophilic surface: 235.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.