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


PUBCHEM-ZINC01137691

 MMsINC code: MMs02777367
Type: Neutral
Formula: C23H23NO5
SMILES:   O(C)c1ccc(cc1)-c1n(c(cc1)CCC(O)=O)-c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C23H23NO5/c1-3-29-23(27)17-4-8-18(9-5-17)24-19(11-15-22(25)26)10-14-21(24)16-6-12-20(28-2)13-7-16/h4-10,12-14H,3,11,15H2,1-2H3,(H,25,26)

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)=104.774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.439 g/mol  logS: -4.76618  SlogP: 4.34677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812325  Sterimol/B1: 2.2314  Sterimol/B2: 2.66733  Sterimol/B3: 4.81494
  Sterimol/B4: 11.2191  Sterimol/L: 16.2905 
 
 Surface and Volume Properties
  Accessible surface: 679.937  Positive charged surface: 444.762  Negative charged surface: 235.175  Volume: 378.375
  Hydrophobic surface: 504.811  Hydrophilic surface: 175.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02777368
PUBCHEM-ZINC01137691