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NCID-ZINC01712742

 MMsINC code: MMs02339472
Type: Neutral
Formula: C13H11BrO2
SMILES:   Brc1ccc(cc1)Cc1ccc(O)cc1O
InChI:   InChI=1/C13H11BrO2/c14-11-4-1-9(2-5-11)7-10-3-6-12(15)8-13(10)16/h1-6,8,15-16H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.133 g/mol  logS: -3.5543  SlogP: 3.45107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181131  Sterimol/B1: 2.56017  Sterimol/B2: 3.41791  Sterimol/B3: 4.72509
  Sterimol/B4: 5.35863  Sterimol/L: 13.5537 
 
 Surface and Volume Properties
  Accessible surface: 446.778  Positive charged surface: 219.001  Negative charged surface: 227.778  Volume: 229.5
  Hydrophobic surface: 359.832  Hydrophilic surface: 86.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.