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NCID-ZINC01680358

 MMsINC code: MMs02314634
Type: Neutral
Formula: C13H8Br2O3
SMILES:   Brc1cc(ccc1O)C(=O)c1cc(Br)ccc1O
InChI:   InChI=1/C13H8Br2O3/c14-8-2-4-11(16)9(6-8)13(18)7-1-3-12(17)10(15)5-7/h1-6,16-17H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.2831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.012 g/mol  logS: -4.91457  SlogP: 3.8538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158016  Sterimol/B1: 2.96785  Sterimol/B2: 4.15261  Sterimol/B3: 4.88556
  Sterimol/B4: 6.75757  Sterimol/L: 13.1798 
 
 Surface and Volume Properties
  Accessible surface: 494.658  Positive charged surface: 173.58  Negative charged surface: 321.079  Volume: 256.875
  Hydrophobic surface: 379.142  Hydrophilic surface: 115.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.