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PUBCHEM-ZINC05647250

 MMsINC code: MMs03334118
Type: Neutral
Formula: C14H16Br2O2
SMILES:   BrC1CC(Cc2ccccc2)C(CC1Br)C(O)=O
InChI:   InChI=1/C14H16Br2O2/c15-12-7-10(6-9-4-2-1-3-5-9)11(14(17)18)8-13(12)16/h1-5,10-13H,6-8H2,(H,17,18)/t10-,11-,12+,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.088 g/mol  logS: -4.30145  SlogP: 4.70667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12693  Sterimol/B1: 2.91873  Sterimol/B2: 4.0124  Sterimol/B3: 5.16124
  Sterimol/B4: 6.00319  Sterimol/L: 12.3755 
 
 Surface and Volume Properties
  Accessible surface: 492.258  Positive charged surface: 221.838  Negative charged surface: 270.421  Volume: 276.5
  Hydrophobic surface: 272.246  Hydrophilic surface: 220.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03334119
PUBCHEM-ZINC05647250