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


PUBCHEM-ZINC05953921

 MMsINC code: MMs03458282
Type: Ionized
Formula: C20H28NO3-
SMILES:   O=C(NC(C)c1ccc(cc1)C(CC)C)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C20H29NO3/c1-4-13(2)15-9-11-16(12-10-15)14(3)21-19(22)17-7-5-6-8-18(17)20(23)24/h9-14,17-18H,4-8H2,1-3H3,(H,21,22)(H,23,24)/p-1/t13-,14+,17-,18+/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)=21.6371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.448 g/mol  logS: -5.22987  SlogP: 3.0291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798836  Sterimol/B1: 3.89695  Sterimol/B2: 4.19984  Sterimol/B3: 4.64911
  Sterimol/B4: 5.09181  Sterimol/L: 17.5917 
 
 Surface and Volume Properties
  Accessible surface: 610.811  Positive charged surface: 420.289  Negative charged surface: 190.521  Volume: 346.25
  Hydrophobic surface: 478.56  Hydrophilic surface: 132.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs03458281
PUBCHEM-ZINC05953921