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NCID-ZINC05371056

 MMsINC code: MMs02455862
Type: Neutral
Formula: C10H7BrO3
SMILES:   BrC1(OC(=O)C(=C1)c1ccccc1)O
InChI:   InChI=1/C10H7BrO3/c11-10(13)6-8(9(12)14-10)7-4-2-1-3-5-7/h1-6,13H/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=7.50279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.067 g/mol  logS: -3.43377  SlogP: 2.0877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844152  Sterimol/B1: 2.78439  Sterimol/B2: 3.66396  Sterimol/B3: 3.95487
  Sterimol/B4: 3.98611  Sterimol/L: 12.1575 
 
 Surface and Volume Properties
  Accessible surface: 404.449  Positive charged surface: 159.536  Negative charged surface: 244.913  Volume: 191.625
  Hydrophobic surface: 203.533  Hydrophilic surface: 200.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.