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


CHEMBRIDGE-ZINC02883314

 MMsINC code: MMs00734812
Type: Neutral
Formula: C23H31NO3
SMILES:   O1CCN(CC1)CC(C(O)(C(C)C)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C23H31NO3/c1-18(2)23(25,20-9-11-21(26-3)12-10-20)22(19-7-5-4-6-8-19)17-24-13-15-27-16-14-24/h4-12,18,22,25H,13-17H2,1-3H3/t22-,23+/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)=151.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.505 g/mol  logS: -3.83033  SlogP: 3.9663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24835  Sterimol/B1: 2.53745  Sterimol/B2: 3.37486  Sterimol/B3: 6.01138
  Sterimol/B4: 9.74545  Sterimol/L: 16.1125 
 
 Surface and Volume Properties
  Accessible surface: 615.512  Positive charged surface: 470.796  Negative charged surface: 144.716  Volume: 380.25
  Hydrophobic surface: 543.567  Hydrophilic surface: 71.945
 
 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


MMs00734813
CHEMBRIDGE-ZINC02883314