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


CHEMSTAR-ZINC04119437

 MMsINC code: MMs01106420
Type: Neutral
Formula: C29H20FNO7
SMILES:   Fc1ccc(cc1)C1OC2(C3C1C(=O)N(C3=O)c1ccc(cc1)C(OCC)=O)C(=O)c1c
(cccc1)C2=O
InChI:   InChI=1/C29H20FNO7/c1-2-37-28(36)16-9-13-18(14-10-16)31-26(34)21-22(27(31)35)29(38-23(21)15-7-11-17(30)12-8-15)24(32)19-5-3-4-6-20(19)25(29)33/h3-14,21-23H,2H2,1H3/t21-,22-,23+/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)=121.123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.477 g/mol  logS: -7.14639  SlogP: 3.793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.074078  Sterimol/B1: 3.01083  Sterimol/B2: 4.87043  Sterimol/B3: 6.50385
  Sterimol/B4: 8.79602  Sterimol/L: 19.7529 
 
 Surface and Volume Properties
  Accessible surface: 757.476  Positive charged surface: 403.206  Negative charged surface: 354.269  Volume: 447.625
  Hydrophobic surface: 589.63  Hydrophilic surface: 167.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.