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


CHEMDIV-ZINC04919114

 MMsINC code: MMs00967110
Type: Neutral
Formula: C23H24O5
SMILES:   O(C)c1cc(ccc1)C=1CC(C(C(OCC)=O)C(=O)C=1)c1ccc(OC)cc1
InChI:   InChI=1/C23H24O5/c1-4-28-23(25)22-20(15-8-10-18(26-2)11-9-15)13-17(14-21(22)24)16-6-5-7-19(12-16)27-3/h5-12,14,20,22H,4,13H2,1-3H3/t20-,22+/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)=93.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.44 g/mol  logS: -4.84596  SlogP: 4.0231  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113421  Sterimol/B1: 2.58721  Sterimol/B2: 4.05548  Sterimol/B3: 5.07522
  Sterimol/B4: 7.3707  Sterimol/L: 17.8628 
 
 Surface and Volume Properties
  Accessible surface: 647.977  Positive charged surface: 442.64  Negative charged surface: 205.337  Volume: 371.625
  Hydrophobic surface: 543.381  Hydrophilic surface: 104.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.