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APOLLO-ZINC00159054

 MMsINC code: MMs00045293
Type: Neutral
Formula: C10H7BrO2
SMILES:   BrCC(=O)c1c2c(oc1)cccc2
InChI:   InChI=1/C10H7BrO2/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.068 g/mol  logS: -4.22865  SlogP: 3.0104  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0112944  Sterimol/B1: 2.37349  Sterimol/B2: 2.37663  Sterimol/B3: 2.44561
  Sterimol/B4: 5.15489  Sterimol/L: 12.7626 
 
 Surface and Volume Properties
  Accessible surface: 383.281  Positive charged surface: 148.006  Negative charged surface: 229.432  Volume: 184.875
  Hydrophobic surface: 251.823  Hydrophilic surface: 131.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.