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CHEMSTAR-ZINC02591095

 MMsINC code: MMs01081708
Type: Neutral
Formula: C31H26Cl2O6
SMILES:   Clc1cc(ccc1OC(=O)c1cc(OC)ccc1)C(C)(C)c1cc(Cl)c(OC(=O)c2cc(OC
)ccc2)cc1
InChI:   InChI=1/C31H26Cl2O6/c1-31(2,21-11-13-27(25(32)17-21)38-29(34)19-7-5-9-23(15-19)36-3)22-12-14-28(26(33)18-22)39-30(35)20-8-6-10-24(16-20)37-4/h5-18H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 565.449 g/mol  logS: -10.3292  SlogP: 7.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436474  Sterimol/B1: 2.11801  Sterimol/B2: 3.62627  Sterimol/B3: 5.75861
  Sterimol/B4: 13.0071  Sterimol/L: 20.6245 
 
 Surface and Volume Properties
  Accessible surface: 879.06  Positive charged surface: 493.017  Negative charged surface: 386.043  Volume: 513.25
  Hydrophobic surface: 777.673  Hydrophilic surface: 101.387
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.