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PUBCHEM-ZINC06094612

 MMsINC code: MMs03540722
Type: Neutral
Formula: C20H13BrO2
SMILES:   Brc1c2c(C=CC(O)C2O)c2c3c1ccc1c3c(cc2)ccc1
InChI:   InChI=1/C20H13BrO2/c21-19-14-7-5-11-3-1-2-10-4-6-12(17(14)16(10)11)13-8-9-15(22)20(23)18(13)19/h1-9,15,20,22-23H/t15-,20+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.226 g/mol  logS: -7.75711  SlogP: 4.8631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424122  Sterimol/B1: 3.51028  Sterimol/B2: 3.62494  Sterimol/B3: 4.41814
  Sterimol/B4: 6.22579  Sterimol/L: 14.1872 
 
 Surface and Volume Properties
  Accessible surface: 510.594  Positive charged surface: 234.092  Negative charged surface: 243.288  Volume: 296.625
  Hydrophobic surface: 409.654  Hydrophilic surface: 100.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.