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


PUBCHEM-ZINC05721818

 MMsINC code: MMs03359343
Type: Neutral
Formula: C25H23NO4
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(C)c1ccccc1)C(O)=O
InChI:   InChI=1/C25H23NO4/c1-16(17-9-3-2-4-10-17)23(24(27)28)26-25(29)30-15-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,16,22-23H,15H2,1H3,(H,26,29)(H,27,28)/t16-,23+/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)=95.7662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.462 g/mol  logS: -6.11962  SlogP: 4.782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469819  Sterimol/B1: 3.58452  Sterimol/B2: 4.00941  Sterimol/B3: 4.33252
  Sterimol/B4: 7.39314  Sterimol/L: 19.3445 
 
 Surface and Volume Properties
  Accessible surface: 679.968  Positive charged surface: 390.172  Negative charged surface: 280.756  Volume: 390.875
  Hydrophobic surface: 548.656  Hydrophilic surface: 131.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03359344
PUBCHEM-ZINC05721818