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MDPI-ZINC03844832

 MMsINC code: MMs02178110
Type: Neutral
Formula: C13H9BrO2
SMILES:   Brc1c2c(ccc1)c(ccc2)\C=C\C(O)=O
InChI:   InChI=1/C13H9BrO2/c14-12-6-2-4-10-9(7-8-13(15)16)3-1-5-11(10)12/h1-8H,(H,15,16)/b8-7+

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Potential Energy
Epot(MMFF94)=54.8797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.117 g/mol  logS: -4.82837  SlogP: 3.7001  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.17579e-07  Sterimol/B1: 2.16519  Sterimol/B2: 2.16681  Sterimol/B3: 2.56254
  Sterimol/B4: 7.30343  Sterimol/L: 14.3541 
 
 Surface and Volume Properties
  Accessible surface: 434.596  Positive charged surface: 165.257  Negative charged surface: 258.267  Volume: 222.125
  Hydrophobic surface: 332.632  Hydrophilic surface: 101.964
 
 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


MMs02178111
MDPI-ZINC03844832