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


PUBCHEM-ZINC06646517

 MMsINC code: MMs03833776
Type: Neutral
Formula: C19H22N2O5
SMILES:   O(C)c1ccc(cc1)CCNC(CC(=O)Nc1cc(O)ccc1)C(O)=O
InChI:   InChI=1/C19H22N2O5/c1-26-16-7-5-13(6-8-16)9-10-20-17(19(24)25)12-18(23)21-14-3-2-4-15(22)11-14/h2-8,11,17,20,22H,9-10,12H2,1H3,(H,21,23)(H,24,25)/t17-/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)=91.0335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.394 g/mol  logS: -2.74947  SlogP: 2.01487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409526  Sterimol/B1: 2.79975  Sterimol/B2: 3.96963  Sterimol/B3: 4.00316
  Sterimol/B4: 8.2788  Sterimol/L: 19.6623 
 
 Surface and Volume Properties
  Accessible surface: 656.949  Positive charged surface: 439.388  Negative charged surface: 217.561  Volume: 340.625
  Hydrophobic surface: 465.24  Hydrophilic surface: 191.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.