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


NCID-ZINC01645078

 MMsINC code: MMs02286071
Type: Neutral
Formula: C21H21NO6
SMILES:   O1c2cc(ccc2OC1)C(N1C(CCC1=O)C(OC)=O)c1ccc(OC)cc1
InChI:   InChI=1/C21H21NO6/c1-25-15-6-3-13(4-7-15)20(14-5-9-17-18(11-14)28-12-27-17)22-16(21(24)26-2)8-10-19(22)23/h3-7,9,11,16,20H,8,10,12H2,1-2H3/t16-,20+/m0/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)=118.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.4 g/mol  logS: -3.8391  SlogP: 2.7728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197158  Sterimol/B1: 2.31461  Sterimol/B2: 2.54557  Sterimol/B3: 5.53924
  Sterimol/B4: 10.1527  Sterimol/L: 15.4944 
 
 Surface and Volume Properties
  Accessible surface: 601.547  Positive charged surface: 441.246  Negative charged surface: 160.301  Volume: 350.125
  Hydrophobic surface: 488.61  Hydrophilic surface: 112.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.