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CHEMBRIDGE-ZINC05004431

 MMsINC code: MMs00824948
Type: Ionized
Formula: C11H7BrO5-2
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)/p-2/b6-4+,8-5-

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Potential Energy
Epot(MMFF94)=44.5157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.076 g/mol  logS: -4.37587  SlogP: -0.1284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735661  Sterimol/B1: 2.35253  Sterimol/B2: 3.30486  Sterimol/B3: 4.49268
  Sterimol/B4: 5.49132  Sterimol/L: 13.9283 
 
 Surface and Volume Properties
  Accessible surface: 459.892  Positive charged surface: 152.828  Negative charged surface: 307.064  Volume: 221.375
  Hydrophobic surface: 289.036  Hydrophilic surface: 170.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs00824947
CHEMBRIDGE-ZINC05004431