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NCID-ZINC01578985

 MMsINC code: MMs02236850
Type: Neutral
Formula: C12H10Br2
SMILES:   BrCc1c2c(ccc1)cccc2CBr
InChI:   InChI=1/C12H10Br2/c13-7-10-5-1-3-9-4-2-6-11(8-14)12(9)10/h1-6H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.02 g/mol  logS: -5.39694  SlogP: 5.1624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0316915  Sterimol/B1: 2.40595  Sterimol/B2: 2.43319  Sterimol/B3: 3.26958
  Sterimol/B4: 6.39684  Sterimol/L: 10.5381 
 
 Surface and Volume Properties
  Accessible surface: 416.848  Positive charged surface: 127.139  Negative charged surface: 278.895  Volume: 221
  Hydrophobic surface: 238.917  Hydrophilic surface: 177.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.