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


ENAMINE-ZINC03463679

 MMsINC code: MMs01458449
Type: Neutral
Formula: C15H17NO5
SMILES:   O1CCOC=C1C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C15H17NO5/c1-11(12-5-3-2-4-6-12)16-14(17)10-21-15(18)13-9-19-7-8-20-13/h2-6,9,11H,7-8,10H2,1H3,(H,16,17)/t11-/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)=67.5594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.303 g/mol  logS: -2.79507  SlogP: 1.3907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418231  Sterimol/B1: 2.22701  Sterimol/B2: 2.31732  Sterimol/B3: 5.08158
  Sterimol/B4: 5.72164  Sterimol/L: 18.0801 
 
 Surface and Volume Properties
  Accessible surface: 551.886  Positive charged surface: 350.804  Negative charged surface: 201.082  Volume: 272.75
  Hydrophobic surface: 427.991  Hydrophilic surface: 123.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.