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


NCID-ZINC05012705

MMsINC code: MMs02428113

Type: Tautomer
Formula: C17H14O4
SMILES:   O(C(=O)c1ccc(cc1)C(=O)\C=C(/O)\c1ccccc1)C
InChI:   InChI=1/C17H14O4/c1-21-17(20)14-9-7-13(8-10-14)16(19)11-15(18)12-5-3-2-4-6-12/h2-11,18H,1H3/b15-11-

Download   format file 
Drug Similarity  |  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)=98.9023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.295 g/mol  logS: -4.01932  SlogP: 3.255  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00229869  Sterimol/B1: 2.3746  Sterimol/B2: 2.37539  Sterimol/B3: 3.07107
  Sterimol/B4: 6.39274  Sterimol/L: 17.4383 
 
 Surface and Volume Properties
  Accessible surface: 531.223  Positive charged surface: 306.039  Negative charged surface: 225.184  Volume: 272
  Hydrophobic surface: 427.785  Hydrophilic surface: 103.438
 
 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:  
   
Parent related molecule:


MMs02428110
NCID-ZINC05012705