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MDPI-ZINC03844832

 MMsINC code: MMs02178111
Type: Ionized
Formula: C13H8BrO2-
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)/p-1/b8-7+

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Potential Energy
Epot(MMFF94)=45.5976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.109 g/mol  logS: -5.08882  SlogP: 2.3654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054495  Sterimol/B1: 2.56873  Sterimol/B2: 2.94313  Sterimol/B3: 3.25659
  Sterimol/B4: 7.59023  Sterimol/L: 13.5313 
 
 Surface and Volume Properties
  Accessible surface: 430.286  Positive charged surface: 162.386  Negative charged surface: 258.43  Volume: 222.875
  Hydrophobic surface: 325.599  Hydrophilic surface: 104.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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:


MMs02178110
MDPI-ZINC03844832