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


ENAMINE-ZINC03361888

 MMsINC code: MMs01396354
Type: Neutral
Formula: C17H18N2O4
SMILES:   O(C(=O)CCCNC(=O)N)CC(=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H18N2O4/c18-17(22)19-9-3-6-16(21)23-11-15(20)14-8-7-12-4-1-2-5-13(12)10-14/h1-2,4-5,7-8,10H,3,6,9,11H2,(H3,18,19,22)

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)=25.9815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.341 g/mol  logS: -4.17931  SlogP: 2.0142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00484366  Sterimol/B1: 2.37459  Sterimol/B2: 2.37582  Sterimol/B3: 3.67683
  Sterimol/B4: 4.5073  Sterimol/L: 21.7663 
 
 Surface and Volume Properties
  Accessible surface: 598.591  Positive charged surface: 363.327  Negative charged surface: 224.193  Volume: 299.5
  Hydrophobic surface: 391.429  Hydrophilic surface: 207.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.