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


ASINEX-ZINC00778944

 MMsINC code: MMs00158715
Type: Neutral
Formula: C23H25NO5
SMILES:   O(CC)c1ccc(cc1)C\1N(CC(O)C)C(=O)C(=O)/C/1=C(\O)/c1ccc(cc1)C
InChI:   InChI=1/C23H25NO5/c1-4-29-18-11-9-16(10-12-18)20-19(21(26)17-7-5-14(2)6-8-17)22(27)23(28)24(20)13-15(3)25/h5-12,15,20,25-26H,4,13H2,1-3H3/b21-19+/t15-,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)=102.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -4.83878  SlogP: 3.29172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0899176  Sterimol/B1: 2.26409  Sterimol/B2: 3.54967  Sterimol/B3: 4.6924
  Sterimol/B4: 11.9576  Sterimol/L: 17.1258 
 
 Surface and Volume Properties
  Accessible surface: 683.992  Positive charged surface: 437.711  Negative charged surface: 246.282  Volume: 384.875
  Hydrophobic surface: 505.379  Hydrophilic surface: 178.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00158716
ASINEX-ZINC00778944


MMs00158718
ASINEX-ZINC00778944


MMs00158717
ASINEX-ZINC00778944