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CHEMBRIDGE-ZINC05004431

 MMsINC code: MMs00824947
Type: Neutral
Formula: C11H9BrO5
SMILES:   Brc1oc(cc1)\C=C(/C(=C\C(O)=O)/C)\C(O)=O
InChI:   InChI=1/C11H9BrO5/c1-6(4-10(13)14)8(11(15)16)5-7-2-3-9(12)17-7/h2-5H,1H3,(H,13,14)(H,15,16)/b6-4+,8-5-

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Potential Energy
Epot(MMFF94)=38.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.092 g/mol  logS: -3.85497  SlogP: 2.541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894838  Sterimol/B1: 2.25901  Sterimol/B2: 3.46874  Sterimol/B3: 4.67619
  Sterimol/B4: 4.99996  Sterimol/L: 14.0543 
 
 Surface and Volume Properties
  Accessible surface: 461.524  Positive charged surface: 205.056  Negative charged surface: 256.468  Volume: 223.875
  Hydrophobic surface: 297.458  Hydrophilic surface: 164.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00824948
CHEMBRIDGE-ZINC05004431