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ACROSORGANICS-ZINC00039107

 MMsINC code: MMs00002934
Type: Neutral
Formula: C10H9BrO3
SMILES:   Brc1cc(\C=C\C(O)=O)c(OC)cc1
InChI:   InChI=1/C10H9BrO3/c1-14-9-4-3-8(11)6-7(9)2-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-2+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.083 g/mol  logS: -3.00087  SlogP: 2.5555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00938715  Sterimol/B1: 2.3723  Sterimol/B2: 2.37681  Sterimol/B3: 2.57236
  Sterimol/B4: 8.75826  Sterimol/L: 11.7468 
 
 Surface and Volume Properties
  Accessible surface: 425.206  Positive charged surface: 206.184  Negative charged surface: 219.022  Volume: 201.375
  Hydrophobic surface: 319.26  Hydrophilic surface: 105.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00002935
ACROSORGANICS-ZINC00039107