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NCID-ZINC01562030

 MMsINC code: MMs02224093
Type: Neutral
Formula: C14H6Br2O2
SMILES:   Brc1cc-2c(cc1)C(=O)C(=O)c1c-2cc(Br)cc1
InChI:   InChI=1/C14H6Br2O2/c15-7-1-3-9-11(5-7)12-6-8(16)2-4-10(12)14(18)13(9)17/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.008 g/mol  logS: -6.7507  SlogP: 4.2576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118857  Sterimol/B1: 2.51007  Sterimol/B2: 2.55191  Sterimol/B3: 4.98203
  Sterimol/B4: 5.19777  Sterimol/L: 12.1797 
 
 Surface and Volume Properties
  Accessible surface: 467.378  Positive charged surface: 120.589  Negative charged surface: 336.415  Volume: 249.625
  Hydrophobic surface: 382.389  Hydrophilic surface: 84.989
 
 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: 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.