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


NCID-ZINC01568914

 MMsINC code: MMs02229643
Type: Neutral
Formula: C22H27NO5
SMILES:   O(C(=O)c1cc(OC)c(OC)c(OC)c1)C1c2c(CCC1N(C)C)cccc2
InChI:   InChI=1/C22H27NO5/c1-23(2)17-11-10-14-8-6-7-9-16(14)20(17)28-22(24)15-12-18(25-3)21(27-5)19(13-15)26-4/h6-9,12-13,17,20H,10-11H2,1-5H3/t17-,20-/m1/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)=143.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.46 g/mol  logS: -3.96918  SlogP: 3.58237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200685  Sterimol/B1: 2.32966  Sterimol/B2: 4.46283  Sterimol/B3: 5.48193
  Sterimol/B4: 9.51053  Sterimol/L: 16.0087 
 
 Surface and Volume Properties
  Accessible surface: 668.911  Positive charged surface: 530.929  Negative charged surface: 137.982  Volume: 377.375
  Hydrophobic surface: 630.105  Hydrophilic surface: 38.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02229644
NCID-ZINC01568914