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


IBS-ZINC02155280

 MMsINC code: MMs01796659
Type: Neutral
Formula: C21H23NO6
SMILES:   O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CCC(=O)NCCCC(O)=O)C1=O
InChI:   InChI=1/C21H23NO6/c1-11-13(3)27-17-10-18-16(9-15(11)17)12(2)14(21(26)28-18)6-7-19(23)22-8-4-5-20(24)25/h9-10H,4-8H2,1-3H3,(H,22,23)(H,24,25)

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)=59.9472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.416 g/mol  logS: -5.04612  SlogP: 3.50334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038092  Sterimol/B1: 2.21135  Sterimol/B2: 3.72454  Sterimol/B3: 4.38883
  Sterimol/B4: 7.60716  Sterimol/L: 22.6548 
 
 Surface and Volume Properties
  Accessible surface: 677.024  Positive charged surface: 417.988  Negative charged surface: 253.23  Volume: 359.625
  Hydrophobic surface: 464.877  Hydrophilic surface: 212.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01796660
IBS-ZINC02155280