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


ASINEX-ZINC02584236

 MMsINC code: MMs00275445
Type: Neutral
Formula: C15H22N2O4
SMILES:   O1CCN(CC1)CCNC(=O)C1C2CC(C=C2)C1C(O)=O
InChI:   InChI=1/C15H22N2O4/c18-14(16-3-4-17-5-7-21-8-6-17)12-10-1-2-11(9-10)13(12)15(19)20/h1-2,10-13H,3-9H2,(H,16,18)(H,19,20)/t10-,11+,12-,13+/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)=96.4873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.351 g/mol  logS: -0.29296  SlogP: -0.0423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884505  Sterimol/B1: 2.42919  Sterimol/B2: 3.94311  Sterimol/B3: 4.02662
  Sterimol/B4: 5.25482  Sterimol/L: 15.694 
 
 Surface and Volume Properties
  Accessible surface: 513.768  Positive charged surface: 419.309  Negative charged surface: 94.4589  Volume: 277
  Hydrophobic surface: 388.165  Hydrophilic surface: 125.603
 
 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.