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


CHEMBRIDGE-ZINC04915966

 MMsINC code: MMs00811388
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(CC(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(O)=O)c1ccccc1
InChI:   InChI=1/C22H24N2O5/c25-20(15-29-17-10-5-2-6-11-17)24-13-7-12-19(24)21(26)23-18(22(27)28)14-16-8-3-1-4-9-16/h1-6,8-11,18-19H,7,12-15H2,(H,23,26)(H,27,28)/t18-,19-/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)=110.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -4.052  SlogP: 1.86847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119638  Sterimol/B1: 2.72472  Sterimol/B2: 3.03294  Sterimol/B3: 7.2828
  Sterimol/B4: 9.46841  Sterimol/L: 16.9936 
 
 Surface and Volume Properties
  Accessible surface: 687.966  Positive charged surface: 415.688  Negative charged surface: 272.278  Volume: 376.75
  Hydrophobic surface: 551.884  Hydrophilic surface: 136.082
 
 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


MMs00811389
CHEMBRIDGE-ZINC04915966