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MDPI-ZINC03850983

 MMsINC code: MMs02183046
Type: Neutral
Formula: C9H9BrO
SMILES:   Brc1cc2c(CCC2O)cc1
InChI:   InChI=1/C9H9BrO/c10-7-3-1-6-2-4-9(11)8(6)5-7/h1,3,5,9,11H,2,4H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.0083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.074 g/mol  logS: -2.63193  SlogP: 2.52417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101572  Sterimol/B1: 2.81933  Sterimol/B2: 3.04514  Sterimol/B3: 3.25454
  Sterimol/B4: 4.59731  Sterimol/L: 10.9082 
 
 Surface and Volume Properties
  Accessible surface: 360.025  Positive charged surface: 178.302  Negative charged surface: 181.723  Volume: 167.375
  Hydrophobic surface: 313.454  Hydrophilic surface: 46.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.