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


PUBCHEM-ZINC05908231

 MMsINC code: MMs03439774
Type: Neutral
Formula: C23H25NO3
SMILES:   O1C=2C(C=CC(=O)C=2CN2CCCCC2CC)=C(O)C(=C1)c1ccccc1
InChI:   InChI=1/C23H25NO3/c1-2-17-10-6-7-13-24(17)14-19-21(25)12-11-18-22(26)20(15-27-23(18)19)16-8-4-3-5-9-16/h3-5,8-9,11-12,15,17,26H,2,6-7,10,13-14H2,1H3/t17-/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)=101.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.457 g/mol  logS: -5.06799  SlogP: 4.5273  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0978948  Sterimol/B1: 2.36104  Sterimol/B2: 2.67063  Sterimol/B3: 5.03782
  Sterimol/B4: 9.44419  Sterimol/L: 16.5675 
 
 Surface and Volume Properties
  Accessible surface: 619.284  Positive charged surface: 396.44  Negative charged surface: 218.004  Volume: 360.25
  Hydrophobic surface: 535.8  Hydrophilic surface: 83.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03439775
PUBCHEM-ZINC05908231