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


CHEMBRIDGE-ZINC04724999

 MMsINC code: MMs00780306
Type: Neutral
Formula: C19H21NO6
SMILES:   O(CC(=O)Nc1cc(OC)c(OC)cc1C(O)=O)c1cc(ccc1C)C
InChI:   InChI=1/C19H21NO6/c1-11-5-6-12(2)15(7-11)26-10-18(21)20-14-9-17(25-4)16(24-3)8-13(14)19(22)23/h5-9H,10H2,1-4H3,(H,20,21)(H,22,23)

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)=117.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.378 g/mol  logS: -4.13624  SlogP: 3.03634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265666  Sterimol/B1: 2.7059  Sterimol/B2: 3.56335  Sterimol/B3: 3.86438
  Sterimol/B4: 8.31071  Sterimol/L: 18.5914 
 
 Surface and Volume Properties
  Accessible surface: 639.633  Positive charged surface: 457.963  Negative charged surface: 181.67  Volume: 334.375
  Hydrophobic surface: 502.489  Hydrophilic surface: 137.144
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00780307
CHEMBRIDGE-ZINC04724999