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


CHEMBLOCK-ZINC03623686

 MMsINC code: MMs00538558
Type: Ionized
Formula: C21H24NO4-
SMILES:   O(CCC)c1ccc(cc1)C(NC(=O)c1cc(C)c(cc1)C)CC(=O)[O-]
InChI:   InChI=1/C21H25NO4/c1-4-11-26-18-9-7-16(8-10-18)19(13-20(23)24)22-21(25)17-6-5-14(2)15(3)12-17/h5-10,12,19H,4,11,13H2,1-3H3,(H,22,25)(H,23,24)/p-1/t19-/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)=49.2426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.426 g/mol  logS: -4.96432  SlogP: 2.79884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07914  Sterimol/B1: 2.70233  Sterimol/B2: 3.02563  Sterimol/B3: 4.90372
  Sterimol/B4: 9.0013  Sterimol/L: 18.8472 
 
 Surface and Volume Properties
  Accessible surface: 665.54  Positive charged surface: 394.188  Negative charged surface: 271.352  Volume: 358.375
  Hydrophobic surface: 519.987  Hydrophilic surface: 145.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs00538557
CHEMBLOCK-ZINC03623686