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


ASINEX-ZINC00902949

 MMsINC code: MMs00213405
Type: Neutral
Formula: C23H25NO7
SMILES:   O(C)c1cc(ccc1OC)CCN1C(C(C(=O)C)=C(O)C1=O)c1cc(OC)c(O)cc1
InChI:   InChI=1/C23H25NO7/c1-13(25)20-21(15-6-7-16(26)18(12-15)30-3)24(23(28)22(20)27)10-9-14-5-8-17(29-2)19(11-14)31-4/h5-8,11-12,21,26-27H,9-10H2,1-4H3/t21-/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)=115.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.453 g/mol  logS: -3.72062  SlogP: 3.04057  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0977686  Sterimol/B1: 2.98839  Sterimol/B2: 4.09562  Sterimol/B3: 5.25245
  Sterimol/B4: 8.58977  Sterimol/L: 18.1823 
 
 Surface and Volume Properties
  Accessible surface: 680.517  Positive charged surface: 503.023  Negative charged surface: 177.494  Volume: 396
  Hydrophobic surface: 505.939  Hydrophilic surface: 174.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs00213406
ASINEX-ZINC00902949


MMs00213407
ASINEX-ZINC00902949


MMs00213408
ASINEX-ZINC00902949