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


PUBCHEM-ZINC05166668

 MMsINC code: MMs03219077
Type: Neutral
Formula: C19H25NO4
SMILES:   O(C(=O)C)C1CC2N(C(CC2)C1C(OC(=O)C)c1ccccc1)C
InChI:   InChI=1/C19H25NO4/c1-12(21)23-17-11-15-9-10-16(20(15)3)18(17)19(24-13(2)22)14-7-5-4-6-8-14/h4-8,15-19H,9-11H2,1-3H3/t15-,16+,17-,18-,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)=91.7187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.412 g/mol  logS: -3.06671  SlogP: 2.8007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.360719  Sterimol/B1: 2.38827  Sterimol/B2: 2.57287  Sterimol/B3: 6.7326
  Sterimol/B4: 8.3999  Sterimol/L: 13.8851 
 
 Surface and Volume Properties
  Accessible surface: 552.043  Positive charged surface: 379.092  Negative charged surface: 172.951  Volume: 325.75
  Hydrophobic surface: 511.323  Hydrophilic surface: 40.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03219078
PUBCHEM-ZINC05166668