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


NCID-ZINC01610065

 MMsINC code: MMs02260969
Type: Neutral
Formula: C18H19NO4
SMILES:   O1c2c(CC3N(CCc4c3c1c(O)cc4)C)ccc(OC)c2O
InChI:   InChI=1/C18H19NO4/c1-19-8-7-10-3-5-13(20)18-15(10)12(19)9-11-4-6-14(22-2)16(21)17(11)23-18/h3-6,12,20-21H,7-9H2,1-2H3/t12-/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)=115.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.353 g/mol  logS: -2.73326  SlogP: 3.07924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0841322  Sterimol/B1: 2.14476  Sterimol/B2: 2.51783  Sterimol/B3: 4.39173
  Sterimol/B4: 8.68696  Sterimol/L: 14.8322 
 
 Surface and Volume Properties
  Accessible surface: 517.528  Positive charged surface: 395.302  Negative charged surface: 122.225  Volume: 291.125
  Hydrophobic surface: 432.258  Hydrophilic surface: 85.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02260970
NCID-ZINC01610065