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NCID-ZINC01662339

 MMsINC code: MMs02299132
Type: Neutral
Formula: C11H9BrO
SMILES:   Brc1cc2c(cc1CO)cccc2
InChI:   InChI=1/C11H9BrO/c12-11-6-9-4-2-1-3-8(9)5-10(11)7-13/h1-6,13H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.172 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: 0.0106872  Sterimol/B1: 2.37388  Sterimol/B2: 2.37622  Sterimol/B3: 2.84904
  Sterimol/B4: 6.27625  Sterimol/L: 11.3993 
 
 Surface and Volume Properties
  Accessible surface: 394.487  Positive charged surface: 178.752  Negative charged surface: 204.664  Volume: 191.75
  Hydrophobic surface: 339.091  Hydrophilic surface: 55.396
 
 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.