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


PUBCHEM-ZINC00583070

 MMsINC code: MMs02710237
Type: Neutral
Formula: C20H17NO3
SMILES:   Oc1cc2c(cc1)cccc2\C=N\c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C20H17NO3/c1-2-24-20(23)15-6-9-17(10-7-15)21-13-16-5-3-4-14-8-11-18(22)12-19(14)16/h3-13,22H,2H2,1H3/b21-13+

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)=94.3125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.36 g/mol  logS: -5.53449  SlogP: 4.4727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251171  Sterimol/B1: 2.53264  Sterimol/B2: 4.08275  Sterimol/B3: 4.27458
  Sterimol/B4: 6.1305  Sterimol/L: 18.767 
 
 Surface and Volume Properties
  Accessible surface: 598.139  Positive charged surface: 351.759  Negative charged surface: 236.118  Volume: 311.5
  Hydrophobic surface: 473.867  Hydrophilic surface: 124.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.