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APOLLO-ZINC00157954

 MMsINC code: MMs00044690
Type: Neutral
Formula: C10H15BrO
SMILES:   BrCC1(C2CC(=O)C1(CC2)C)C
InChI:   InChI=1/C10H15BrO/c1-9-4-3-7(5-8(9)12)10(9,2)6-11/h7H,3-6H2,1-2H3/t7-,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=62.5679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.133 g/mol  logS: -2.22469  SlogP: 2.7767  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.829334  Sterimol/B1: 2.503  Sterimol/B2: 3.54144  Sterimol/B3: 3.86536
  Sterimol/B4: 7.0578  Sterimol/L: 7.96209 
 
 Surface and Volume Properties
  Accessible surface: 365.23  Positive charged surface: 187.936  Negative charged surface: 177.295  Volume: 193.125
  Hydrophobic surface: 215.057  Hydrophilic surface: 150.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.