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


PUBCHEM-ZINC06017690

 MMsINC code: MMs03493545
Type: Neutral
Formula: C21H25NO7
SMILES:   O(C)C1CC2=C(c3c(cc(OC)c(OC)c3OC)CCC2NC(O)=O)C=CC1=O
InChI:   InChI=1/C21H25NO7/c1-26-16-10-13-12(6-8-15(16)23)18-11(5-7-14(13)22-21(24)25)9-17(27-2)19(28-3)20(18)29-4/h6,8-9,14,16,22H,5,7,10H2,1-4H3,(H,24,25)/t14-,16+/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)=116.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.431 g/mol  logS: -3.26785  SlogP: 2.59237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.208686  Sterimol/B1: 3.35484  Sterimol/B2: 4.01801  Sterimol/B3: 4.66754
  Sterimol/B4: 6.82713  Sterimol/L: 14.4627 
 
 Surface and Volume Properties
  Accessible surface: 601.959  Positive charged surface: 478.019  Negative charged surface: 123.94  Volume: 372.75
  Hydrophobic surface: 463.679  Hydrophilic surface: 138.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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.