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PUBCHEM-ZINC00248770

 MMsINC code: MMs02645431
Type: Neutral
Formula: C13H19BrO
SMILES:   BrCC(=O)C12CC3(CC(C1)CC(C2)C3)C
InChI:   InChI=1/C13H19BrO/c1-12-3-9-2-10(4-12)6-13(5-9,8-12)11(15)7-14/h9-10H,2-8H2,1H3/t9-,10+,12-,13-

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Potential Energy
Epot(MMFF94)=51.7483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.198 g/mol  logS: -4.92851  SlogP: 3.5569  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.322534  Sterimol/B1: 2.42525  Sterimol/B2: 3.62405  Sterimol/B3: 3.62478
  Sterimol/B4: 5.97637  Sterimol/L: 12.3563 
 
 Surface and Volume Properties
  Accessible surface: 419.194  Positive charged surface: 256.452  Negative charged surface: 162.742  Volume: 232.125
  Hydrophobic surface: 284.993  Hydrophilic surface: 134.201
 
 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.