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


PUBCHEM-ZINC03872127

 MMsINC code: MMs03080995
Type: Neutral
Formula: C18H23NO4
SMILES:   O(C(=O)c1ccccc1)C1CC2N(C(CC2)C1C(OCC)=O)C
InChI:   InChI=1/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3/t13-,14+,15+,16-/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)=85.2368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -3.05935  SlogP: 2.2578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22887  Sterimol/B1: 2.15118  Sterimol/B2: 4.02965  Sterimol/B3: 4.13249
  Sterimol/B4: 9.37932  Sterimol/L: 13.619 
 
 Surface and Volume Properties
  Accessible surface: 554.819  Positive charged surface: 385.951  Negative charged surface: 168.868  Volume: 309.125
  Hydrophobic surface: 480.563  Hydrophilic surface: 74.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03080996
PUBCHEM-ZINC03872127