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


NCID-ZINC05808437

 MMsINC code: MMs02498481
Type: Neutral
Formula: C28H28N2O11
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1N1c2c(cccc2)C(=
O)N(c2ccccc2)C1=O
InChI:   InChI=1/C28H28N2O11/c1-15(31)37-14-22-23(38-16(2)32)24(39-17(3)33)25(40-18(4)34)27(41-22)30-21-13-9-8-12-20(21)26(35)29(28(30)36)19-10-6-5-7-11-19/h5-13,22-25,27H,14H2,1-4H3/t22-,23+,24-,25-,27+/m0/s1

Download   format file 
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)=377.397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.535 g/mol  logS: -5.38411  SlogP: 2.3565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176069  Sterimol/B1: 3.42257  Sterimol/B2: 3.49592  Sterimol/B3: 6.79957
  Sterimol/B4: 9.13817  Sterimol/L: 17.2246 
 
 Surface and Volume Properties
  Accessible surface: 741.667  Positive charged surface: 424.052  Negative charged surface: 317.615  Volume: 485.75
  Hydrophobic surface: 571.219  Hydrophilic surface: 170.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.