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


PUBCHEM-ZINC04557086

 MMsINC code: MMs03133759
Type: Neutral
Formula: C25H25NO8
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(NC(=O)C)C1Oc1cc2OC(=O)C=C(c2cc1)
C
InChI:   InChI=1/C25H25NO8/c1-13-10-20(28)32-18-11-16(8-9-17(13)18)31-25-21(26-14(2)27)22(29)23-19(33-25)12-30-24(34-23)15-6-4-3-5-7-15/h3-11,19,21-25,29H,12H2,1-2H3,(H,26,27)/t19-,21+,22-,23-,24-,25+/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)=133.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.474 g/mol  logS: -5.38413  SlogP: 2.1879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130255  Sterimol/B1: 2.25727  Sterimol/B2: 4.63042  Sterimol/B3: 5.99292
  Sterimol/B4: 9.81891  Sterimol/L: 17.2935 
 
 Surface and Volume Properties
  Accessible surface: 741.305  Positive charged surface: 445.288  Negative charged surface: 296.017  Volume: 421.375
  Hydrophobic surface: 574.707  Hydrophilic surface: 166.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.