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APOLLO-ZINC04280441

 MMsINC code: MMs00057857
Type: Neutral
Formula: C8H6Br2O3
SMILES:   Brc1cc(Br)c2OCCOc2c1O
InChI:   InChI=1/C8H6Br2O3/c9-4-3-5(10)7-8(6(4)11)13-2-1-12-7/h3,11H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.941 g/mol  logS: -3.45331  SlogP: 2.6884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501669  Sterimol/B1: 2.8083  Sterimol/B2: 2.91926  Sterimol/B3: 4.56507
  Sterimol/B4: 5.33241  Sterimol/L: 11.2262 
 
 Surface and Volume Properties
  Accessible surface: 396.596  Positive charged surface: 181.359  Negative charged surface: 215.236  Volume: 190.375
  Hydrophobic surface: 343.933  Hydrophilic surface: 52.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.