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


NCID-ZINC05580165

 MMsINC code: MMs02477750
Type: Neutral
Formula: C35H31NO8
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2Nc2ccccc2C(=O)c2ccccc2)c2cc(OC)c(O
C)c(OC)c2)C1=O
InChI:   InChI=1/C35H31NO8/c1-39-28-13-20(14-29(40-2)34(28)41-3)30-22-15-26-27(44-18-43-26)16-23(22)32(24-17-42-35(38)31(24)30)36-25-12-8-7-11-21(25)33(37)19-9-5-4-6-10-19/h4-16,24,30-32,36H,17-18H2,1-3H3/t24-,30+,31-,32+/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)=225.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 593.632 g/mol  logS: -7.34444  SlogP: 5.8555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244533  Sterimol/B1: 2.51769  Sterimol/B2: 6.41203  Sterimol/B3: 7.35615
  Sterimol/B4: 8.83268  Sterimol/L: 17.4704 
 
 Surface and Volume Properties
  Accessible surface: 841.165  Positive charged surface: 582.59  Negative charged surface: 258.575  Volume: 547
  Hydrophobic surface: 687.889  Hydrophilic surface: 153.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.