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NCID-ZINC01598663

 MMsINC code: MMs02252152
Type: Neutral
Formula: C9H9BrO
SMILES:   Brc1ccc(cc1C(=O)C)C
InChI:   InChI=1/C9H9BrO/c1-6-3-4-9(10)8(5-6)7(2)11/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.074 g/mol  logS: -3.26146  SlogP: 2.96012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324963  Sterimol/B1: 2.16751  Sterimol/B2: 2.32984  Sterimol/B3: 2.5122
  Sterimol/B4: 6.97235  Sterimol/L: 10.0402 
 
 Surface and Volume Properties
  Accessible surface: 360.999  Positive charged surface: 167.66  Negative charged surface: 193.339  Volume: 169.375
  Hydrophobic surface: 334.499  Hydrophilic surface: 26.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.