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NCID-ZINC01599531

 MMsINC code: MMs02252802
Type: Neutral
Formula: C7H7BrO2
SMILES:   Brc1ccc(O)cc1OC
InChI:   InChI=1/C7H7BrO2/c1-10-7-4-5(9)2-3-6(7)8/h2-4,9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.035 g/mol  logS: -2.1637  SlogP: 2.1633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296006  Sterimol/B1: 2.34372  Sterimol/B2: 2.41416  Sterimol/B3: 3.96399
  Sterimol/B4: 5.74268  Sterimol/L: 9.98004 
 
 Surface and Volume Properties
  Accessible surface: 342.726  Positive charged surface: 184.587  Negative charged surface: 158.14  Volume: 152
  Hydrophobic surface: 288.387  Hydrophilic surface: 54.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.