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SIAL-ZINC04552113

 MMsINC code: MMs03922428
Type: Neutral
Formula: C35H22Br2O4
SMILES:   Brc1ccccc1C(Oc1ccc2c(cccc2)c1Cc1c2c(ccc1OC(=O)c1cc(Br)ccc1)c
ccc2)=O
InChI:   InChI=1/C35H22Br2O4/c36-25-11-7-10-24(20-25)34(38)40-32-18-16-22-8-1-3-12-26(22)29(32)21-30-27-13-4-2-9-23(27)17-19-33(30)41-35(39)28-14-5-6-15-31(28)37/h1-20H,21H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=295.674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 666.365 g/mol  logS: -13.3525  SlogP: 9.54717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174223  Sterimol/B1: 2.81256  Sterimol/B2: 3.02187  Sterimol/B3: 7.07017
  Sterimol/B4: 8.72396  Sterimol/L: 18.8052 
 
 Surface and Volume Properties
  Accessible surface: 776.081  Positive charged surface: 308.748  Negative charged surface: 450.586  Volume: 534.125
  Hydrophobic surface: 743.753  Hydrophilic surface: 32.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.