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APOLLO-ZINC00162134

 MMsINC code: MMs00046535
Type: Neutral
Formula: C11H9BrO
SMILES:   Brc1c2c(cccc2CO)ccc1
InChI:   InChI=1/C11H9BrO/c12-10-6-2-4-8-3-1-5-9(7-13)11(8)10/h1-6,13H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.096 g/mol  logS: -4.12417  SlogP: 3.361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142964  Sterimol/B1: 2.37412  Sterimol/B2: 2.37519  Sterimol/B3: 2.51197
  Sterimol/B4: 7.56717  Sterimol/L: 10.9833 
 
 Surface and Volume Properties
  Accessible surface: 367.923  Positive charged surface: 171.006  Negative charged surface: 186.288  Volume: 186.5
  Hydrophobic surface: 315.115  Hydrophilic surface: 52.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.