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


IBS-ZINC04472843

 MMsINC code: MMs01886300
Type: Neutral
Formula: C21H23NO4
SMILES:   o1cccc1\C=C/1\Oc2c(ccc(O)c2CN2CC(CC(C2)C)C)C\1=O
InChI:   InChI=1/C21H23NO4/c1-13-8-14(2)11-22(10-13)12-17-18(23)6-5-16-20(24)19(26-21(16)17)9-15-4-3-7-25-15/h3-7,9,13-14,23H,8,10-12H2,1-2H3/b19-9-/t13-,14+

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)=70.6324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -4.96725  SlogP: 4.3457  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.18758  Sterimol/B1: 2.27528  Sterimol/B2: 4.61519  Sterimol/B3: 5.94888
  Sterimol/B4: 8.70449  Sterimol/L: 13.9184 
 
 Surface and Volume Properties
  Accessible surface: 594.311  Positive charged surface: 387.524  Negative charged surface: 206.787  Volume: 343.75
  Hydrophobic surface: 461.217  Hydrophilic surface: 133.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01886301
IBS-ZINC04472843