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CHEMBRIDGE-ZINC02985617

 MMsINC code: MMs00745999
Type: Neutral
Formula: C20H22Cl2O4
SMILES:   Clc1cc(Cl)ccc1OCCOCCOc1ccc(cc1OC)CC=C
InChI:   InChI=1/C20H22Cl2O4/c1-3-4-15-5-7-19(20(13-15)23-2)26-12-10-24-9-11-25-18-8-6-16(21)14-17(18)22/h3,5-8,13-14H,1,4,9-12H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.298 g/mol  logS: -6.41319  SlogP: 5.20487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11026  Sterimol/B1: 2.38612  Sterimol/B2: 3.75977  Sterimol/B3: 7.02811
  Sterimol/B4: 8.18245  Sterimol/L: 20.4057 
 
 Surface and Volume Properties
  Accessible surface: 724.701  Positive charged surface: 443.261  Negative charged surface: 281.44  Volume: 368.25
  Hydrophobic surface: 660.646  Hydrophilic surface: 64.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.