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


ENAMINE-ZINC06188574

 MMsINC code: MMs01659507
Type: Neutral
Formula: C21H16O4
SMILES:   O1C(=O)C(C(=O)\C=C\c2ccc(cc2)-c2ccccc2)=C(O)C=C1C
InChI:   InChI=1/C21H16O4/c1-14-13-19(23)20(21(24)25-14)18(22)12-9-15-7-10-17(11-8-15)16-5-3-2-4-6-16/h2-13,23H,1H3/b12-9+

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)=114.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.355 g/mol  logS: -6.26743  SlogP: 4.2086  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00180621  Sterimol/B1: 2.09893  Sterimol/B2: 2.47053  Sterimol/B3: 2.49565
  Sterimol/B4: 6.89586  Sterimol/L: 19.5321 
 
 Surface and Volume Properties
  Accessible surface: 580.957  Positive charged surface: 292.422  Negative charged surface: 279.066  Volume: 314.875
  Hydrophobic surface: 463.013  Hydrophilic surface: 117.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.