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MAYBRIDGE-ZINC00136222

 MMsINC code: MMs02138353
Type: Neutral
Formula: C10H10Br2O2
SMILES:   BrC12CC3(Br)CC(CC(C1)C3=O)C2=O
InChI:   InChI=1/C10H10Br2O2/c11-9-2-5-1-6(8(9)14)3-10(12,4-9)7(5)13/h5-6H,1-4H2/t5-,6-,9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.996 g/mol  logS: -3.20686  SlogP: 3.0654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.820166  Sterimol/B1: 2.17182  Sterimol/B2: 4.32388  Sterimol/B3: 4.38091
  Sterimol/B4: 6.18173  Sterimol/L: 9.75605 
 
 Surface and Volume Properties
  Accessible surface: 380.11  Positive charged surface: 148.646  Negative charged surface: 231.464  Volume: 209.875
  Hydrophobic surface: 165.203  Hydrophilic surface: 214.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.