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


IBS-ZINC01813902

 MMsINC code: MMs01776497
Type: Neutral
Formula: C24H30NO6+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)Cc1cc(OC)c(OC)cc1)c2OC
InChI:   InChI=1/C24H30NO6/c1-25(2)9-8-16-12-21-23(31-14-30-21)24(29-5)22(16)18(25)13-17(26)10-15-6-7-19(27-3)20(11-15)28-4/h6-7,11-12,18H,8-10,13-14H2,1-5H3/q+1/t18-/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)=216.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.505 g/mol  logS: -3.4587  SlogP: 3.41204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.248418  Sterimol/B1: 3.42374  Sterimol/B2: 4.15471  Sterimol/B3: 5.79471
  Sterimol/B4: 9.36411  Sterimol/L: 14.2411 
 
 Surface and Volume Properties
  Accessible surface: 662.905  Positive charged surface: 557.862  Negative charged surface: 105.043  Volume: 405.25
  Hydrophobic surface: 563.832  Hydrophilic surface: 99.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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.