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


ENAMINE-ZINC03400452

 MMsINC code: MMs01419727
Type: Neutral
Formula: C18H18N2O4
SMILES:   O(C(=O)c1cc2N=C3N(CCC3)C(=O)c2cc1)C1CCCCC1=O
InChI:   InChI=1/C18H18N2O4/c21-14-4-1-2-5-15(14)24-18(23)11-7-8-12-13(10-11)19-16-6-3-9-20(16)17(12)22/h7-8,10,15H,1-6,9H2/t15-/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)=50.0693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.352 g/mol  logS: -3.66714  SlogP: 2.6347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030233  Sterimol/B1: 3.00392  Sterimol/B2: 3.4665  Sterimol/B3: 3.58116
  Sterimol/B4: 5.35268  Sterimol/L: 18.5871 
 
 Surface and Volume Properties
  Accessible surface: 564.728  Positive charged surface: 377.255  Negative charged surface: 187.472  Volume: 301.125
  Hydrophobic surface: 443.649  Hydrophilic surface: 121.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.