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


ASINEX-ZINC00662162

 MMsINC code: MMs00146599
Type: Neutral
Formula: C25H25NO6
SMILES:   O(C(=O)C)c1cc(OC(=O)C)ccc1C1Nc2c(cc(cc2)C(OCC)=O)C2C1CC=C2
InChI:   InChI=1/C25H25NO6/c1-4-30-25(29)16-8-11-22-21(12-16)18-6-5-7-19(18)24(26-22)20-10-9-17(31-14(2)27)13-23(20)32-15(3)28/h5-6,8-13,18-19,24,26H,4,7H2,1-3H3/t18-,19+,24-/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)=147.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.476 g/mol  logS: -5.03656  SlogP: 4.6359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11039  Sterimol/B1: 3.12951  Sterimol/B2: 5.53904  Sterimol/B3: 5.86881
  Sterimol/B4: 6.98016  Sterimol/L: 19.1818 
 
 Surface and Volume Properties
  Accessible surface: 712.229  Positive charged surface: 458.405  Negative charged surface: 253.824  Volume: 406.125
  Hydrophobic surface: 545.355  Hydrophilic surface: 166.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.