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


FRINTON-ZINC04217234

 MMsINC code: MMs01728088
Type: Neutral
Formula: C20H15NO3
SMILES:   Oc1ccc(cc1)C1(c2c(NC1=O)cccc2)c1ccc(O)cc1
InChI:   InChI=1/C20H15NO3/c22-15-9-5-13(6-10-15)20(14-7-11-16(23)12-8-14)17-3-1-2-4-18(17)21-19(20)24/h1-12,22-23H,(H,21,24)

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)=111.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.344 g/mol  logS: -4.33186  SlogP: 3.3843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.352503  Sterimol/B1: 2.52242  Sterimol/B2: 2.91291  Sterimol/B3: 6.52701
  Sterimol/B4: 9.10395  Sterimol/L: 12.446 
 
 Surface and Volume Properties
  Accessible surface: 529.379  Positive charged surface: 301.391  Negative charged surface: 227.987  Volume: 296.875
  Hydrophobic surface: 367.734  Hydrophilic surface: 161.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.