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


IFLAB-ZINC04339641

 MMsINC code: MMs02043887
Type: Neutral
Formula: C23H25NO4
SMILES:   O\1c2c(ccc(O)c2CN2CC(CCC2)C)C(=O)/C/1=C\c1ccccc1OC
InChI:   InChI=1/C23H25NO4/c1-15-6-5-11-24(13-15)14-18-19(25)10-9-17-22(26)21(28-23(17)18)12-16-7-3-4-8-20(16)27-2/h3-4,7-10,12,15,25H,5-6,11,13-14H2,1-2H3/b21-12-/t15-/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)=111.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.456 g/mol  logS: -5.06429  SlogP: 4.5153  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0898005  Sterimol/B1: 2.15917  Sterimol/B2: 3.33411  Sterimol/B3: 4.33856
  Sterimol/B4: 10.047  Sterimol/L: 16.1825 
 
 Surface and Volume Properties
  Accessible surface: 632.743  Positive charged surface: 440.775  Negative charged surface: 191.968  Volume: 369.75
  Hydrophobic surface: 513.84  Hydrophilic surface: 118.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02043888
IFLAB-ZINC04339641