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


ENAMINE-ZINC06852286

 MMsINC code: MMs01706827
Type: Neutral
Formula: C15H15NO5
SMILES:   o1nc(cc1C(OC(C(=O)c1ccc(OC)cc1)C)=O)C
InChI:   InChI=1/C15H15NO5/c1-9-8-13(21-16-9)15(18)20-10(2)14(17)11-4-6-12(19-3)7-5-11/h4-8,10H,1-3H3/t10-/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)=81.7362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.287 g/mol  logS: -3.35611  SlogP: 2.41982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421285  Sterimol/B1: 2.54776  Sterimol/B2: 3.05855  Sterimol/B3: 4.71064
  Sterimol/B4: 4.96534  Sterimol/L: 18.7542 
 
 Surface and Volume Properties
  Accessible surface: 541.71  Positive charged surface: 317.01  Negative charged surface: 224.7  Volume: 266.375
  Hydrophobic surface: 415.844  Hydrophilic surface: 125.866
 
 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.