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ENAMINE-ZINC03272774

 MMsINC code: MMs01343529
Type: Neutral
Formula: C10H7BrO3
SMILES:   Brc1cc2c(oc(C(O)=O)c2C)cc1
InChI:   InChI=1/C10H7BrO3/c1-5-7-4-6(11)2-3-8(7)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.067 g/mol  logS: -4.20339  SlogP: 3.20192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011467  Sterimol/B1: 2.17645  Sterimol/B2: 2.17718  Sterimol/B3: 2.5117
  Sterimol/B4: 6.2933  Sterimol/L: 12.5075 
 
 Surface and Volume Properties
  Accessible surface: 395.002  Positive charged surface: 171.669  Negative charged surface: 217.405  Volume: 190
  Hydrophobic surface: 290.625  Hydrophilic surface: 104.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01343530
ENAMINE-ZINC03272774