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ACROSORGANICS-ZINC00056596

 MMsINC code: MMs00003252
Type: Neutral
Formula: C7H4Br2O3
SMILES:   Brc1cc(cc(Br)c1O)C(O)=O
InChI:   InChI=1/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.914 g/mol  logS: -3.17311  SlogP: 2.6154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00739428  Sterimol/B1: 2.12117  Sterimol/B2: 2.27219  Sterimol/B3: 3.54457
  Sterimol/B4: 6.43754  Sterimol/L: 10.4001 
 
 Surface and Volume Properties
  Accessible surface: 377.038  Positive charged surface: 116.903  Negative charged surface: 260.134  Volume: 176.75
  Hydrophobic surface: 244.978  Hydrophilic surface: 132.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00003253
ACROSORGANICS-ZINC00056596