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


ENAMINE-ZINC00955689

 MMsINC code: MMs01236822
Type: Neutral
Formula: C23H25NO4
SMILES:   O1c2c(cc(cc2)C)/C(=N\C(CC(C)C)C(O)=O)/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C23H25NO4/c1-14(2)11-20(23(25)26)24-19-13-22(16-6-8-17(27-4)9-7-16)28-21-10-5-15(3)12-18(19)21/h5-10,12-14,20H,11H2,1-4H3,(H,25,26)/b24-19+/t20-/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)=120.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -6.72282  SlogP: 4.72552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13482  Sterimol/B1: 3.37228  Sterimol/B2: 4.75128  Sterimol/B3: 5.05304
  Sterimol/B4: 9.32864  Sterimol/L: 16.9823 
 
 Surface and Volume Properties
  Accessible surface: 666.392  Positive charged surface: 431.728  Negative charged surface: 234.664  Volume: 375.625
  Hydrophobic surface: 529.047  Hydrophilic surface: 137.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01236823
ENAMINE-ZINC00955689