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


NCID-ZINC05758875

 MMsINC code: MMs02495014
Type: Neutral
Formula: C30H22Cl2O2
SMILES:   Clc1ccc(cc1)C1(OC(=O)C(C1)\C=C(/c1ccc(Cl)cc1)\c1ccccc1)c1ccc
cc1
InChI:   InChI=1/C30H22Cl2O2/c31-26-15-11-22(12-16-26)28(21-7-3-1-4-8-21)19-23-20-30(34-29(23)33,24-9-5-2-6-10-24)25-13-17-27(32)18-14-25/h1-19,23H,20H2/b28-19+/t23-,30+/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)=138.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.41 g/mol  logS: -9.47484  SlogP: 8.06079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1398  Sterimol/B1: 2.55955  Sterimol/B2: 4.52799  Sterimol/B3: 4.54082
  Sterimol/B4: 11.7922  Sterimol/L: 16.5949 
 
 Surface and Volume Properties
  Accessible surface: 772.086  Positive charged surface: 338.414  Negative charged surface: 433.672  Volume: 457.75
  Hydrophobic surface: 728.941  Hydrophilic surface: 43.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.