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


PUBCHEM-ZINC06200009

 MMsINC code: MMs03607432
Type: Neutral
Formula: C22H25NO7
SMILES:   O1C(C(N(C(=O)C(OC)C2O\C(\C=CC2=O)=C\CCCO)C1=O)C)c1ccccc1
InChI:   InChI=1/C22H25NO7/c1-14-18(15-8-4-3-5-9-15)30-22(27)23(14)21(26)20(28-2)19-17(25)12-11-16(29-19)10-6-7-13-24/h3-5,8-12,14,18-20,24H,6-7,13H2,1-2H3/b16-10-/t14-,18+,19-,20+/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)=77.7978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.442 g/mol  logS: -3.96723  SlogP: 2.386  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.101963  Sterimol/B1: 3.90644  Sterimol/B2: 4.25591  Sterimol/B3: 5.02653
  Sterimol/B4: 8.02033  Sterimol/L: 16.459 
 
 Surface and Volume Properties
  Accessible surface: 660.358  Positive charged surface: 423.743  Negative charged surface: 236.616  Volume: 387.375
  Hydrophobic surface: 490.947  Hydrophilic surface: 169.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.