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NCID-ZINC01593840

 MMsINC code: MMs02248237
Type: Neutral
Formula: C10H7BrO2
SMILES:   Brc1cc2c(cc1)c(O)c(O)cc2
InChI:   InChI=1/C10H7BrO2/c11-7-2-3-8-6(5-7)1-4-9(12)10(8)13/h1-5,12-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.068 g/mol  logS: -3.62925  SlogP: 3.0135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00980397  Sterimol/B1: 2.26569  Sterimol/B2: 2.35633  Sterimol/B3: 2.53315
  Sterimol/B4: 5.84389  Sterimol/L: 12.0636 
 
 Surface and Volume Properties
  Accessible surface: 378.7  Positive charged surface: 159.96  Negative charged surface: 207.669  Volume: 180.25
  Hydrophobic surface: 286.737  Hydrophilic surface: 91.963
 
 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.