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PUBCHEM-ZINC00570547

 MMsINC code: MMs02706540
Type: Neutral
Formula: C7H8BrNO
SMILES:   Brc1cc(N)ccc1OC
InChI:   InChI=1/C7H8BrNO/c1-10-7-3-2-5(9)4-6(7)8/h2-4H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.051 g/mol  logS: -2.24653  SlogP: 2.0399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0156735  Sterimol/B1: 2.37387  Sterimol/B2: 2.37623  Sterimol/B3: 3.46572
  Sterimol/B4: 5.71669  Sterimol/L: 10.7823 
 
 Surface and Volume Properties
  Accessible surface: 345.462  Positive charged surface: 194.349  Negative charged surface: 151.113  Volume: 157.25
  Hydrophobic surface: 282.103  Hydrophilic surface: 63.359
 
 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.