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NCID-ZINC01598662

 MMsINC code: MMs02252151
Type: Neutral
Formula: C9H9BrO
SMILES:   Brc1ccc(cc1C)C(=O)C
InChI:   InChI=1/C9H9BrO/c1-6-5-8(7(2)11)3-4-9(6)10/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.074 g/mol  logS: -2.94801  SlogP: 2.96012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025997  Sterimol/B1: 2.37802  Sterimol/B2: 2.51205  Sterimol/B3: 2.938
  Sterimol/B4: 5.39768  Sterimol/L: 10.8436 
 
 Surface and Volume Properties
  Accessible surface: 362.862  Positive charged surface: 156.507  Negative charged surface: 206.355  Volume: 171.5
  Hydrophobic surface: 320.342  Hydrophilic surface: 42.52
 
 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.