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


IBS-ZINC03984505

MMsINC code: MMs01872916

Type: Tautomer
Formula: C20H25NO5
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)C/C(/O)=C\1/CCCCC/1=O)c2OC
InChI:   InChI=1/C20H25NO5/c1-21-8-7-12-9-17-19(26-11-25-17)20(24-2)18(12)14(21)10-16(23)13-5-3-4-6-15(13)22/h9,14,23H,3-8,10-11H2,1-2H3/b16-13-/t14-/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)=157.783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.422 g/mol  logS: -2.47811  SlogP: 3.39367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.280255  Sterimol/B1: 2.41305  Sterimol/B2: 4.83257  Sterimol/B3: 5.12679
  Sterimol/B4: 7.36361  Sterimol/L: 14.5894 
 
 Surface and Volume Properties
  Accessible surface: 560.185  Positive charged surface: 446.251  Negative charged surface: 113.933  Volume: 334.25
  Hydrophobic surface: 459.881  Hydrophilic surface: 100.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs01872913
IBS-ZINC03984505