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NCID-ZINC01716639

 MMsINC code: MMs02342223
Type: Neutral
Formula: C14H14Br2O4
SMILES:   BrC(C(Br)C=C(C(OC)=O)C(OC)=O)c1ccccc1
InChI:   InChI=1/C14H14Br2O4/c1-19-13(17)10(14(18)20-2)8-11(15)12(16)9-6-4-3-5-7-9/h3-8,11-12H,1-2H3/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=64.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.07 g/mol  logS: -4.87725  SlogP: 3.6739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591097  Sterimol/B1: 2.0712  Sterimol/B2: 3.9932  Sterimol/B3: 4.90891
  Sterimol/B4: 7.26647  Sterimol/L: 15.6708 
 
 Surface and Volume Properties
  Accessible surface: 552.306  Positive charged surface: 299.572  Negative charged surface: 252.735  Volume: 298.125
  Hydrophobic surface: 354.798  Hydrophilic surface: 197.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.