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


CHEMBLOCK-ZINC03624688

 MMsINC code: MMs00538744
Type: Neutral
Formula: C21H25NO4
SMILES:   O(CC)c1ccc(cc1)C(NC(=O)C(CC)c1ccccc1)CC(O)=O
InChI:   InChI=1/C21H25NO4/c1-3-18(15-8-6-5-7-9-15)21(25)22-19(14-20(23)24)16-10-12-17(13-11-16)26-4-2/h5-13,18-19H,3-4,14H2,1-2H3,(H,22,25)(H,23,24)/t18-,19-/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)=66.2659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -4.33272  SlogP: 4.0066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138448  Sterimol/B1: 2.31611  Sterimol/B2: 6.25086  Sterimol/B3: 6.45145
  Sterimol/B4: 7.3978  Sterimol/L: 15.5753 
 
 Surface and Volume Properties
  Accessible surface: 653.531  Positive charged surface: 419.425  Negative charged surface: 234.106  Volume: 356.125
  Hydrophobic surface: 496.728  Hydrophilic surface: 156.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00538745
CHEMBLOCK-ZINC03624688