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


PUBCHEM-ZINC02083819

 MMsINC code: MMs02870992
Type: Neutral
Formula: C20H23NO3
SMILES:   OC(=O)CCCC(=O)NCCC(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H23NO3/c22-19(12-7-13-20(23)24)21-15-14-18(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-6,8-11,18H,7,12-15H2,(H,21,22)(H,23,24)

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)=56.0303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -3.39816  SlogP: 3.5797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718497  Sterimol/B1: 2.097  Sterimol/B2: 3.729  Sterimol/B3: 4.22037
  Sterimol/B4: 8.76688  Sterimol/L: 18.9545 
 
 Surface and Volume Properties
  Accessible surface: 630.765  Positive charged surface: 395.279  Negative charged surface: 235.487  Volume: 330.875
  Hydrophobic surface: 481.929  Hydrophilic surface: 148.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02870993
PUBCHEM-ZINC02083819