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


IBS-ZINC04337796

 MMsINC code: MMs01885164
Type: Neutral
Formula: C20H25NO3
SMILES:   O1CCN(CC1)CC(C(O)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C20H25NO3/c1-23-18-9-7-17(8-10-18)20(22)19(16-5-3-2-4-6-16)15-21-11-13-24-14-12-21/h2-10,19-20,22H,11-15H2,1H3/t19-,20+/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)=118.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.424 g/mol  logS: -3.09958  SlogP: 2.9401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146621  Sterimol/B1: 3.31298  Sterimol/B2: 4.84642  Sterimol/B3: 5.34692
  Sterimol/B4: 5.84859  Sterimol/L: 16.438 
 
 Surface and Volume Properties
  Accessible surface: 574.319  Positive charged surface: 437.381  Negative charged surface: 136.938  Volume: 331.875
  Hydrophobic surface: 522.911  Hydrophilic surface: 51.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01885165
IBS-ZINC04337796