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


PUBCHEM-ZINC05470940

 MMsINC code: MMs03279143
Type: Neutral
Formula: C17H23NO3
SMILES:   O1c2c(ccc(OCCCN(CC)CC)c2)C(=CC1=O)C
InChI:   InChI=1/C17H23NO3/c1-4-18(5-2)9-6-10-20-14-7-8-15-13(3)11-17(19)21-16(15)12-14/h7-8,11-12H,4-6,9-10H2,1-3H3

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)=68.3657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -3.90586  SlogP: 3.1196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311913  Sterimol/B1: 2.30611  Sterimol/B2: 2.37099  Sterimol/B3: 4.68792
  Sterimol/B4: 6.32358  Sterimol/L: 17.5637 
 
 Surface and Volume Properties
  Accessible surface: 573.697  Positive charged surface: 386.135  Negative charged surface: 187.562  Volume: 295.5
  Hydrophobic surface: 455.769  Hydrophilic surface: 117.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03279144
PUBCHEM-ZINC05470940