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NCID-ZINC05742263

 MMsINC code: MMs02493339
Type: Neutral
Formula: C10H15BrO2
SMILES:   BrC1C2CC(=O)C(C)(C1O)C2(C)C
InChI:   InChI=1/C10H15BrO2/c1-9(2)5-4-6(12)10(9,3)8(13)7(5)11/h5,7-8,13H,4H2,1-3H3/t5-,7-,8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=96.0128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.132 g/mol  logS: -2.25927  SlogP: 2.1658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.801564  Sterimol/B1: 2.44653  Sterimol/B2: 3.19168  Sterimol/B3: 5.01074
  Sterimol/B4: 6.03604  Sterimol/L: 8.83332 
 
 Surface and Volume Properties
  Accessible surface: 367.539  Positive charged surface: 201.756  Negative charged surface: 165.783  Volume: 198.25
  Hydrophobic surface: 188.052  Hydrophilic surface: 179.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.