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ACROSORGANICS-ZINC00043887

 MMsINC code: MMs00003016
Type: Neutral
Formula: C8H6Br2O3
SMILES:   Brc1cc(Br)cc(C(OC)=O)c1O
InChI:   InChI=1/C8H6Br2O3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.941 g/mol  logS: -3.58544  SlogP: 2.7038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173732  Sterimol/B1: 2.34176  Sterimol/B2: 2.40588  Sterimol/B3: 4.62605
  Sterimol/B4: 5.23848  Sterimol/L: 11.5802 
 
 Surface and Volume Properties
  Accessible surface: 414.272  Positive charged surface: 175.691  Negative charged surface: 238.581  Volume: 197.75
  Hydrophobic surface: 343.108  Hydrophilic surface: 71.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.