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


PUBCHEM-ZINC06118889

 MMsINC code: MMs03547882
Type: Neutral
Formula: C25H19ClO3
SMILES:   Clc1ccc(cc1)C(OC1CCc2c(c3c(cc4c(c3)cccc4)cc2)C1O)=O
InChI:   InChI=1/C25H19ClO3/c26-20-10-7-16(8-11-20)25(28)29-22-12-9-15-5-6-19-13-17-3-1-2-4-18(17)14-21(19)23(15)24(22)27/h1-8,10-11,13-14,22,24,27H,9,12H2/t22-,24-/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)=113.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.877 g/mol  logS: -8.20766  SlogP: 5.94707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325141  Sterimol/B1: 3.0873  Sterimol/B2: 3.35326  Sterimol/B3: 3.59069
  Sterimol/B4: 8.45848  Sterimol/L: 19.3512 
 
 Surface and Volume Properties
  Accessible surface: 665.248  Positive charged surface: 320.673  Negative charged surface: 323.289  Volume: 375.5
  Hydrophobic surface: 602.478  Hydrophilic surface: 62.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.