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ACROSORGANICS-ZINC00057130

 MMsINC code: MMs00003416
Type: Neutral
Formula: C8H7BrO3
SMILES:   Brc1ccc(cc1)C(O)C(O)=O
InChI:   InChI=1/C8H7BrO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.045 g/mol  logS: -2.24213  SlogP: 1.6626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157184  Sterimol/B1: 2.40127  Sterimol/B2: 2.52022  Sterimol/B3: 3.76389
  Sterimol/B4: 4.69558  Sterimol/L: 11.4541 
 
 Surface and Volume Properties
  Accessible surface: 364.783  Positive charged surface: 147.798  Negative charged surface: 216.984  Volume: 169.375
  Hydrophobic surface: 233.291  Hydrophilic surface: 131.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00003417
ACROSORGANICS-ZINC00057130