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


PUBCHEM-ZINC03745733

 MMsINC code: MMs03068058
Type: Neutral
Formula: C24H25NO3
SMILES:   O(CC)c1cc(ccc1)C(N1CCCC1C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H25NO3/c1-2-28-21-10-5-9-19(16-21)23(25-14-6-11-22(25)24(26)27)20-13-12-17-7-3-4-8-18(17)15-20/h3-5,7-10,12-13,15-16,22-23H,2,6,11,14H2,1H3,(H,26,27)/t22-,23-/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)=112.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.468 g/mol  logS: -5.82792  SlogP: 4.9724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14566  Sterimol/B1: 2.6554  Sterimol/B2: 2.99919  Sterimol/B3: 5.66687
  Sterimol/B4: 9.46409  Sterimol/L: 16.0617 
 
 Surface and Volume Properties
  Accessible surface: 636.967  Positive charged surface: 417.687  Negative charged surface: 209.606  Volume: 374.5
  Hydrophobic surface: 540.478  Hydrophilic surface: 96.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.