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MDPI-ZINC04266982

 MMsINC code: MMs02185906
Type: Neutral
Formula: C11H14Br2O
SMILES:   BrC=1C(=O)C2(CCC(C2(C)C)C=1Br)C
InChI:   InChI=1/C11H14Br2O/c1-10(2)6-4-5-11(10,3)9(14)8(13)7(6)12/h6H,4-5H2,1-3H3/t6-,11+/m1/s1

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Potential Energy
Epot(MMFF94)=72.4931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.04 g/mol  logS: -4.39403  SlogP: 4.2308  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.68377  Sterimol/B1: 2.12926  Sterimol/B2: 3.77954  Sterimol/B3: 4.505
  Sterimol/B4: 5.97346  Sterimol/L: 10.1613 
 
 Surface and Volume Properties
  Accessible surface: 402.205  Positive charged surface: 167.997  Negative charged surface: 234.208  Volume: 228.625
  Hydrophobic surface: 330.41  Hydrophilic surface: 71.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.