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


CHEMBRIDGE-ZINC02939992

 MMsINC code: MMs00742744
Type: Neutral
Formula: C20H21NO6
SMILES:   O(CC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C20H21NO6/c1-3-12(2)13-4-6-17(7-5-13)27-11-18(22)21-16-9-14(19(23)24)8-15(10-16)20(25)26/h4-10,12H,3,11H2,1-2H3,(H,21,22)(H,23,24)(H,25,26)/t12-/m1/s1

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)=88.4557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.389 g/mol  logS: -5.39007  SlogP: 3.614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227414  Sterimol/B1: 2.52916  Sterimol/B2: 4.75836  Sterimol/B3: 5.09241
  Sterimol/B4: 5.22399  Sterimol/L: 20.641 
 
 Surface and Volume Properties
  Accessible surface: 658.61  Positive charged surface: 401.948  Negative charged surface: 256.662  Volume: 346.5
  Hydrophobic surface: 370.165  Hydrophilic surface: 288.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00742745
CHEMBRIDGE-ZINC02939992