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


IBS-ZINC01907669

 MMsINC code: MMs01780487
Type: Neutral
Formula: C26H29NO7
SMILES:   O1C=C(Oc2ccccc2)C(=O)c2c1cc(OC(=O)C(NC(OC(C)(C)C)=O)C(CC)C)c
c2
InChI:   InChI=1/C26H29NO7/c1-6-16(2)22(27-25(30)34-26(3,4)5)24(29)33-18-12-13-19-20(14-18)31-15-21(23(19)28)32-17-10-8-7-9-11-17/h7-16,22H,6H2,1-5H3,(H,27,30)/t16-,22+/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)=171.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.518 g/mol  logS: -7.12368  SlogP: 5.0269  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0518065  Sterimol/B1: 2.12159  Sterimol/B2: 3.34256  Sterimol/B3: 6.76957
  Sterimol/B4: 6.82867  Sterimol/L: 22.6966 
 
 Surface and Volume Properties
  Accessible surface: 761.53  Positive charged surface: 457.958  Negative charged surface: 303.573  Volume: 437.125
  Hydrophobic surface: 585.279  Hydrophilic surface: 176.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.