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NCID-ZINC01569857

 MMsINC code: MMs02230380
Type: Neutral
Formula: C9H7BrO4
SMILES:   BrCC(=O)c1cc(C(O)=O)c(O)cc1
InChI:   InChI=1/C9H7BrO4/c10-4-8(12)5-1-2-7(11)6(3-5)9(13)14/h1-3,11H,4H2,(H,13,14)

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Potential Energy
Epot(MMFF94)=49.8074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.055 g/mol  logS: -2.39077  SlogP: 1.668  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0156325  Sterimol/B1: 2.29494  Sterimol/B2: 2.45261  Sterimol/B3: 3.24509
  Sterimol/B4: 5.28096  Sterimol/L: 12.7317 
 
 Surface and Volume Properties
  Accessible surface: 395.764  Positive charged surface: 178.636  Negative charged surface: 217.128  Volume: 186.375
  Hydrophobic surface: 139.027  Hydrophilic surface: 256.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02230381
NCID-ZINC01569857