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


IBS-ZINC01823113

 MMsINC code: MMs01777415
Type: Neutral
Formula: C24H25NO6
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)C#CCOc1ccccc1C(OCC)=O)c2OC
InChI:   InChI=1/C24H25NO6/c1-4-28-24(26)17-8-5-6-10-19(17)29-13-7-9-18-21-16(11-12-25(18)2)14-20-22(23(21)27-3)31-15-30-20/h5-6,8,10,14,18H,4,11-13,15H2,1-3H3/t18-/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)=128.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.465 g/mol  logS: -4.92758  SlogP: 3.30748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594764  Sterimol/B1: 3.19078  Sterimol/B2: 3.90149  Sterimol/B3: 4.45225
  Sterimol/B4: 8.89154  Sterimol/L: 18.2781 
 
 Surface and Volume Properties
  Accessible surface: 719.84  Positive charged surface: 543.289  Negative charged surface: 176.55  Volume: 401.5
  Hydrophobic surface: 592.293  Hydrophilic surface: 127.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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


MMs01777416
IBS-ZINC01823113